Information card for entry 2211842

Structure parameters

• Chemical name: 1-[1-(3-Nitrophenyl)ethylidene]thiosemicarbazide
• Formula: C9 H10 N4 O2 S
• Calculated formula: C9 H10 N4 O2 S
• SMILES: S=C(N\N=C(c1cccc(N(=O)=O)c1)/C)N
• Title of publication: 1-[1-(3-Nitrophenyl)ethylidene]thiosemicarbazide
• Authors of publication: Jian-Gang Wang; Fang-Fang Jian; Yong-Qi Qin; Yan Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o10 - o11
• a: 13.756 ± 0.003 Å
• b: 8.069 ± 0.0016 Å
• c: 19.835 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2201.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1646
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.2075
• Weighted residual factors for all reflections included in the refinement: 0.2567
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes