Information card for entry 1554115

Structure parameters

• Common name: 1-H form (III)
• Formula: C6 H7 N3 S2
• Calculated formula: C6 H7 N3 S2
• Title of publication: Molecular Orbital Delocalization/Localization-Induced Crystal-to-Crystal Photochromism of Schiff Bases without ortho-Hydroxyl Groups
• Authors of publication: Ding, Sheng; Lin, He; Yu, Yuming; Liu, Lang; Deng, Caiming; Zhao, Jianzhang; Jia, Dianzeng
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2018
• Journal volume: 122
• Journal issue: 43
• Pages of publication: 24933
• a: 13.5702 ± 0.0019 Å
• b: 5.8215 ± 0.0008 Å
• c: 21.396 ± 0.003 Å
• α: 90°
• β: 96.44 ± 0.002°
• γ: 90°
• Cell volume: 1679.6 ± 0.4 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No