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Crystals
Special Issues
Molecular Structure Determination for Crystalline Solid-State Materials
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Molecular Structure Determination for Crystalline Solid-State Materials

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Inorganic Crystalline Materials".

Deadline for manuscript submissions: closed (15 February 2020)

Special Issue Editor

Dr. David Cordes

E-Mail Website
Guest Editor
School of Chemistry, University of St Andrews, North Haugh, St Andrews KY16 9ST, UK
Interests: chemical crystallography; service crystallography; single crystal-X-ray diffraction; structural metallosupramolecular chemistry

Special Issue Information

Dear Colleagues,

The technique of molecular structure determination by single-crystal X-ray diffraction has now been known for over a century. The unambiguous nature of the resulting structure, and the precise determination of interatomic distances and angles that it allows has led to its being a key component of research in a wide range of scientific disciplines. The laboratory diffractometer has continued to be developed; recent improvements having been seen in both the X-ray source and detector. Modern high-flux X-ray sources provide more intense X-rays, whatever the source type, whether a microfocus sealed-tube, liquid metal-jet or rotating anode. Detector technology has both increased in sensitivity and dynamic range, and decreased in background noise through the use of single-pixel-counting detector technologies.

These technological advances, combined with the now widespread availability of single-crystal diffractometers, has led to structure determination becoming, in many cases, a routine part of characterising a compound. However, it has also enabled the determination of structures that would not have been possible previously using laboratory systems, with structures possible from both tiny and poorly diffracting crystals.

With the addition of variable-temperature and high-pressure methods enabling the structure-determination of a broader range of phases, and with techniques such as the crystalline-sponge method, for the structure determination of compounds within the pores of a porous material, the range of solid state materials for which the structure can be determined continues to grow. This Special Issue provides a forum to report on both research in solid-state structural chemistry, as well as developments in techniques and instrumentation.

Dr. David Cordes
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Crystals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2100 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • Small-molecule X-ray structure determination
  • Technical developments in X-ray crystallography
  • Non-routine structures
  • Non-ambient crystallography

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Published Papers (3 papers)

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Research

13 pages, 5629 KiB  
Article
Insight into Positional Isomerism of N-(Benzo[d]thiazol-2-yl)-o/m/p-Nitrobenzamide: Crystal Structure, Hirshfeld Surface Analysis and Interaction Energy
by Aqilah Binti Abdul Latiff, Yan Yi Chong, Wun Fui Mark-Lee and Mohammad B. Kassim
Crystals 2020, 10(5), 348; https://doi.org/10.3390/cryst10050348 - 28 Apr 2020
Viewed by 2792
Abstract
The functionalization of N-(benzo[d]thiazol-2-yl)benzamide with a nitro (NO2) substituent influences the solid-state arrangement, absorption and fluorescence properties of these compounds. Each of these compounds crystallised in a different crystal system or space group, namely a monoclinic crystal system [...] Read more.
The functionalization of N-(benzo[d]thiazol-2-yl)benzamide with a nitro (NO2) substituent influences the solid-state arrangement, absorption and fluorescence properties of these compounds. Each of these compounds crystallised in a different crystal system or space group, namely a monoclinic crystal system with P21/n and C2/c space groups for o-NO2 and m-NO2 derivatives, respectively, and an orthorhombic crystal system (Pbcn space group) for p-NO2 derivative. The o-NO2 substituent with intrinsic steric hindrance engendered a distorted geometry. Conversely, the m-NO2 derivate displayed the most planar geometry among the analogues. The solid-state architectures of these compounds were dominated by the N−H···N and C−H···O intermolecular hydrogen bonds and were further stabilised by other weak interactions. The dimer synthons of the compounds were established via a pair of N−H···N hydrogen bonds. These findings were corroborated by a Hirshfeld surface analysis and two-dimensional (2D) fingerprint plot. The interaction energies within the crystal packing were calculated (CE-B3LYP/6-31G(d,p)) and the energy frameworks were modelled by CrystalExplorer17.5. The highly distorted o-NO2 congener synthon relied mainly on the dispersion forces, which included π–π interactions compared to the electrostatic attractions found in m-NO2. Besides, the latter possesses an elevated asphericity character, portraying a marked directionality in the crystal array. The electrostatic and dispersion forces were regarded as the dominant factors in stabilising the crystal packing. Full article
(This article belongs to the Special Issue Molecular Structure Determination for Crystalline Solid-State Materials)
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11 pages, 2348 KiB  
Article
Morpholino-Substituted BODIPY Species: Synthesis, Structure and Electrochemical Studies
by Hawazen Hassanain, E. Stephen Davies, William Lewis, Deborah L. Kays and Neil R. Champness
Crystals 2020, 10(1), 36; https://doi.org/10.3390/cryst10010036 - 14 Jan 2020
Cited by 8 | Viewed by 4292
Abstract
Functionalization of 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) chromophores at the 2,6-positions with iodo substituents and morpholino-substituted α-methyl groups affords molecules with strong absorbance in the visible spectrum. The effect of such substitution on the solid-state arrangements, absorption, fluorescence and electronic properties of these dye molecules is [...] Read more.
Functionalization of 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) chromophores at the 2,6-positions with iodo substituents and morpholino-substituted α-methyl groups affords molecules with strong absorbance in the visible spectrum. The effect of such substitution on the solid-state arrangements, absorption, fluorescence and electronic properties of these dye molecules is reported. The spectroscopic and spectroelectrochemical measurements display intense absorptions in the UV-visible spectrum with bathochromic shifts, in comparison to unfunctionalized BODIPY, and a positive shift in redox potentials due to functionalisation of the BODIPY core. Halogen bonds are observed in the solid-state structures of both halogenated BODIPY species, which in one case leads to the formation of an unusual halogen bonded framework. Full article
(This article belongs to the Special Issue Molecular Structure Determination for Crystalline Solid-State Materials)
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9 pages, 2967 KiB  
Article
Three New Lead Iodide Chain Compounds, APbI3, Templated by Molecular Cations
by Yuan-Yuan Guo, Lin-Jie Yang and Philip Lightfoot
Crystals 2019, 9(12), 616; https://doi.org/10.3390/cryst9120616 - 24 Nov 2019
Cited by 5 | Viewed by 4526
Abstract
The crystal structures of three new hybrid organic-inorganic lead halide compounds [IqH]PbI3, [4MiH]PbI3, and [BzH]PbI3 ([IqH+] = isoquinolinium, [4MiH+] = 4-methylimidazolium, [BzH+] = benzotriazolium) have been determined by single crystal x-ray diffraction. [...] Read more.
The crystal structures of three new hybrid organic-inorganic lead halide compounds [IqH]PbI3, [4MiH]PbI3, and [BzH]PbI3 ([IqH+] = isoquinolinium, [4MiH+] = 4-methylimidazolium, [BzH+] = benzotriazolium) have been determined by single crystal x-ray diffraction. All three compounds have the same generic formula as perovskite, ABX3, but adopt a rare non-perovskite structure built from one dimensional (1D) edge-sharing octahedral chains. The bandgap of each compound was investigated by solid UV-Vis spectra. In comparison with previously reported hybrid compounds containing the same type of octahedral chains, [C10H7CH2NH3]Pbl3 and (C7H7N2)PbI3, all three new compounds have lower bandgaps (<2.4 ev), indicating that they may be promising for photovoltaic application. Full article
(This article belongs to the Special Issue Molecular Structure Determination for Crystalline Solid-State Materials)
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