Information card for entry 2021047

Structure parameters

• Chemical name: Methyl 2-[amino(pyridin-3-yl)methylidene]hydrazinecarbodithioate
• Formula: C8 H10 N4 S2
• Calculated formula: C8 H10 N4 S2
• SMILES: C(=S)(SC)N/N=C(N)/c1cccnc1
• Title of publication: Planarity of heteroaryldithiocarbazic acid derivatives showing tuberculostatic activity: structure‒activity relationships
• Authors of publication: Szczesio, Małgorzata; Gołka, Jolanta; Korona-Głowniak, Izabela; Orlewska, Czesława; Gobis, Katarzyna; Olczak, Andrzej
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• a: 7.2793 ± 0.0009 Å
• b: 19.962 ± 0.002 Å
• c: 7.4299 ± 0.0009 Å
• α: 90°
• β: 105.205 ± 0.003°
• γ: 90°
• Cell volume: 1041.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0305
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes