Information card for entry 2311906

Structure parameters

• Formula: C10 H9 N3 O3 S2
• Calculated formula: C10 H9 N3 O3 S2
• SMILES: C1(=NNC(=O)c2ccc(cc2)N(=O)=O)SCCS1
• Title of publication: Planarity of benzoylthiocarbazate tuberculostatics. IV. Polymorphs of N'-(1,3-dithiolan-2-ylidene)-4-nitrobenzohydrazide.
• Authors of publication: Szczesio, Małgorzata; Olczak, Andrzej; Gobis, Katarzyna; Główka, Marek L
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 10
• Pages of publication: 797 - 802
• a: 7.8582 ± 0.0006 Å
• b: 6.1279 ± 0.0004 Å
• c: 24.4164 ± 0.0017 Å
• α: 90°
• β: 98.211 ± 0.002°
• γ: 90°
• Cell volume: 1163.7 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0345
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No