Information card for entry 2311905

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: 5.0506 ± 0.0002 Å
• b: 8.0441 ± 0.0003 Å
• c: 14.1954 ± 0.0005 Å
• α: 96.877 ± 0.001°
• β: 95.134 ± 0.002°
• γ: 96.306 ± 0.001°
• Cell volume: 566.02 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No