Information card for entry 8104997

Structure parameters

• Formula: C8 H8 Cl N3 O S
• Calculated formula: C8 H8 Cl N3 O S
• SMILES: C(=S)(N)N/N=C/c1c(cccc1Cl)O
• Title of publication: Crystal structure of (E)-2-(2-chloro-6-hydroxybenzylidene)hydrazine-1-carbothioamide, C8H8ClN3O4S
• Authors of publication: Li, Xia; Liu, Shangjun; Yan, Weihong; Shen, Mingle; Xue, Chaohui
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 235
• Journal issue: 1
• Pages of publication: 5 - 6
• a: 12.662 ± 0.002 Å
• b: 5.2782 ± 0.0008 Å
• c: 14.841 ± 0.002 Å
• α: 90°
• β: 94.103 ± 0.003°
• γ: 90°
• Cell volume: 989.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No