Information card for entry 2021048

Structure parameters

• Chemical name: (<i>Z</i>)-Methyl 2-[amino(pyridin-2-yl)methylidene]-1-methylhydrazinecarbodithioate
• Formula: C9 H12 N4 S2
• Calculated formula: C9 H12 N4 S2
• SMILES: C(=S)(SC)N(C)/N=C(N)/c1ncccc1
• 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: 7.323 ± 0.0002 Å
• b: 8.5983 ± 0.0002 Å
• c: 10.0343 ± 0.0002 Å
• α: 79.167 ± 0.002°
• β: 71.019 ± 0.002°
• γ: 84.08 ± 0.002°
• Cell volume: 586.21 ± 0.03 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100 ± 10 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes