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crystal x ray diffraction data  (Cambridge Crystallographic)

 
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    Cambridge Crystallographic crystal x ray diffraction data
    Crystal X Ray Diffraction Data, supplied by Cambridge Crystallographic, used in various techniques. Bioz Stars score: 86/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/product/x-ray+diffraction+data/data+diffraction+ray+x/pm42266041-207-1-14
    Average 86 stars, based on 1 article reviews
    crystal x ray diffraction data - by Bioz Stars, 2026-10
    86/100 stars

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    other:

    Article Title: A Host‐Guest, Zeolite/Organocation Material With Isotropic Zero Thermal Expansion
    Article Snippet: These data can be obtained free of harge from The Cambridge Crystallographic Data Centre via ww.ccdc.cam.ac.uk/data_request/cif. cknowledgements he synchrotron x-ray diffraction experiments were performed at the RISTAL beamline at the Synchrotron SOLEIL (proposal numbers: 0241654 and 20250009) and the ID22 beamline at the European Synhrotron Radiation Facility (HC-6300).

    Article Title: Universal thiourea coupling enhances electron and ion transport in quinone cathodes for aqueous zinc batteries.
    Article Snippet: Further investigations confirmed that the diffraction pattern precisely matched the simulated pattern obtained from the Cambridge crystallographic data center (CCDC 1409744), with no traces of impurity phases detected.

    X-ray Diffraction:

    Article Title: Enantio- and regioselective nickel/photoredox-catalyzed cross-electrophile coupling of benzylic aziridines with alkynyl bromides
    Article Snippet: .. Furthermore, x-ray diffraction analysis unambiguously determined the absolute configuration of 3ab [Cambridge Crystallographic Data Center (CCDC): 2467473], with all other alkynylation products assigned by analogy. ..

    Article Title: Fast and Efficient Adiabatic Photoisomerization of Linearly Coupled Dithienylethenes.
    Article Snippet: Understanding and controlling the excited-state pathway dynamics of molecular photoswitches is critical for achieving rapid, efficient, and fatigue-resistant photoisomerization.. Conventional diarylethenes (DAEs) undergo close-ring isomerization via nonadiabatic transitions involving conical intersections or intersystem crossing, which often introduce energetic losses and limited quantum yields.. Herein, we report a new class of linearly coupled dithienylethene (DTE) derivatives that exhibit unprecedented photoisomerization behavior governed by an adiabatic excited-state mechanism.

    Article Title: Transcriptome-guided development of a fibrosis-reversal compound reduces skin scarring and allows regeneration via mitochondrial uncoupling
    Article Snippet: Bulk RNA-seq data , This paper , GEO: GSE303487. .. Single-crystal X-ray diffraction data collection of compound FR-1 , The Cambridge Crystallographic Data Center (CCDC) , CCDC: 2498324. ..



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    Workflow used for the analysis of the ML tools discussed in this article. (a) Optimization of the 65 X-ray crystal structures with either DFT or UMA, or no optimization, followed by calculations of magnetic shielding tensors either via RPBE or ShiftML3. (b) For the set of Ramos et al. , optimization of the reported PBE-D3 structures with either UMA (tasks omol or omc) or MACE-Polar-1, followed by calculations of magnetic shieldings with either PBE or ShiftML3.

    Journal: Chemical Science

    Article Title: Accessible hybrid DFT-quality NMR crystallography via gas-phase machine learning interatomic potentials

    doi: 10.1039/d6sc04941a

    Figure Lengend Snippet: Workflow used for the analysis of the ML tools discussed in this article. (a) Optimization of the 65 X-ray crystal structures with either DFT or UMA, or no optimization, followed by calculations of magnetic shielding tensors either via RPBE or ShiftML3. (b) For the set of Ramos et al. , optimization of the reported PBE-D3 structures with either UMA (tasks omol or omc) or MACE-Polar-1, followed by calculations of magnetic shieldings with either PBE or ShiftML3.

    Article Snippet: Powder X-ray diffraction (PXRD) data were collected on a Rigaku MiniFlex benchtop diffractometer using Cu Kα radiation ( λ = 1.5406 Å) and a D/teX Ultra2 detector.

    Techniques:

    Comparison between the 13 C isotropic magnetic shieldings obtained via (a) X-ray/RPBE vs. RPBE-D2/RPBE, (b) UMA/RPBE vs. RPBE-D2/RPBE, (c) X-ray/ShiftML3 vs. RPBE-D2/RPBE, (d) UMA/ShiftML3 vs. RPBE-D2/RPBE. UMA was used with the task omol and the uma-s-1p1 model.

    Journal: Chemical Science

    Article Title: Accessible hybrid DFT-quality NMR crystallography via gas-phase machine learning interatomic potentials

    doi: 10.1039/d6sc04941a

    Figure Lengend Snippet: Comparison between the 13 C isotropic magnetic shieldings obtained via (a) X-ray/RPBE vs. RPBE-D2/RPBE, (b) UMA/RPBE vs. RPBE-D2/RPBE, (c) X-ray/ShiftML3 vs. RPBE-D2/RPBE, (d) UMA/ShiftML3 vs. RPBE-D2/RPBE. UMA was used with the task omol and the uma-s-1p1 model.

    Article Snippet: Powder X-ray diffraction (PXRD) data were collected on a Rigaku MiniFlex benchtop diffractometer using Cu Kα radiation ( λ = 1.5406 Å) and a D/teX Ultra2 detector.

    Techniques: Comparison