Information card for entry 2018130

Structure parameters

• Chemical name: <i>N</i>'-[bis(methylsulfanyl)methylidene]-6-methoxypyrazine-2-carbohydrazide
• Formula: C9 H12 N4 O2 S2
• Calculated formula: C9 H12 N4 O2 S2
• SMILES: C(=N\NC(=O)c1cncc(n1)OC)(SC)/SC
• Title of publication: Planarity of heteroaryldithiocarbazic acid derivatives showing tuberculostatic activity. III. Mono- and diesters of 3-(pyrazin-2-ylcarbonyl)dithiocarbazic acid
• Authors of publication: Szczesio, Małgorzata; Olczak, Andrzej; Gołka, Jolanta; Gobis, Katarzyna; Foks, Henryk; Główka, Marek L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o235 - o240
• a: 23.111 ± 0.002 Å
• b: 7.5812 ± 0.0007 Å
• c: 15.6547 ± 0.0014 Å
• α: 90°
• β: 115.43 ± 0.002°
• γ: 90°
• Cell volume: 2477.1 ± 0.4 ų
• Cell temperature: 270 K
• Ambient diffraction temperature: 270 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes