Information card for entry 2018129

Structure parameters

• Chemical name: <i>N</i>'-[bis(methylsulfanyl)methylidene]pyrazine-2-carbohydrazide
• Formula: C8 H10 N4 O S2
• Calculated formula: C8 H10 N4 O S2
• SMILES: C(=N\NC(=O)c1cnccn1)(/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: 7.8332 ± 0.0002 Å
• b: 21.0883 ± 0.0004 Å
• c: 7.392 ± 0.0002 Å
• α: 90°
• β: 116.121 ± 0.004°
• γ: 90°
• Cell volume: 1096.36 ± 0.06 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes