Information card for entry 2218414

Structure parameters

• Chemical name: (<i>E</i>)-2-[1-(1-Benzothiophen-3-yl)ethylidene]hydrazinecarbothioamide methanol hemisolvate
• Formula: C11.5 H13 N3 O S2
• Calculated formula: C11.5 H13 N3 O0.5 S2
• SMILES: NC(=S)N/N=C(/c1cc2c(s1)cccc2)C.CO
• Title of publication: (<i>E</i>)-2-[1-(1-Benzothiophen-3-yl)ethylidene]hydrazinecarbothioamide methanol hemisolvate
• Authors of publication: Kayed, Safa'a Fares; Farina, Yang; Kassim, Mohammad; Simpson, Jim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1022 - o1023
• a: 18.9438 ± 0.0012 Å
• b: 17.7076 ± 0.0011 Å
• c: 15.4145 ± 0.001 Å
• α: 90°
• β: 107.238 ± 0.003°
• γ: 90°
• Cell volume: 4938.5 ± 0.5 ų
• Cell temperature: 92 ± 2 K
• Ambient diffraction temperature: 92 ± 2 K
• Number of distinct elements: 5
• 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: 0.0885
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1853
• Weighted residual factors for all reflections included in the refinement: 0.2026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes