Information card for entry 2020326

Structure parameters

• Chemical name: <i>N</i>'-[Bis(methylsulfanyl)methylidene]-<i>N</i>-methyl-4-nitrobenzohydrazide
• Formula: C11 H13 N3 O3 S2
• Calculated formula: C11 H13 N3 O3 S2
• 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: 6.5716 ± 0.0002 Å
• b: 16.3193 ± 0.0005 Å
• c: 12.8982 ± 0.0004 Å
• α: 90°
• β: 91.219 ± 0.003°
• γ: 90°
• Cell volume: 1382.94 ± 0.07 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0408
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes