Information card for entry 2020328

Structure parameters

• Chemical name: <i>N</i>'-[(Benzylsulfanyl)(methylsulfanyl)methylidene]-4-nitrobenzohydrazide
• Formula: C16 H15 N3 O3 S2
• Calculated formula: C16 H15 N3 O3 S2
• SMILES: C(=N\NC(=O)c1ccc(cc1)N(=O)=O)(\SCc1ccccc1)SC
• Title of publication: Planarity of benzoyldithiocarbazate tuberculostatics. II. Diesters of benzoyldithiocarbazic acid
• Authors of publication: Szczesio, Małgorzata; Olczak, Andrzej; Gobis, Katarzyna; Mazerant, Ida; Kałużyńska, Sylwia; Foks, Henryk; Główka, Marek L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 1
• Pages of publication: 75 - 79
• a: 7.3383 ± 0.0002 Å
• b: 31.5484 ± 0.0008 Å
• c: 8.0521 ± 0.0002 Å
• α: 90°
• β: 110.253 ± 0.001°
• γ: 90°
• Cell volume: 1748.9 ± 0.08 ų
• Cell temperature: 290 K
• Ambient diffraction temperature: 290 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes