Information card for entry 2018128

Structure parameters

• Chemical name: Methyl 2-(pyrazin-2-ylcarbonyl)hydrazinecarbodithioate
• Formula: C7 H8 N4 O S2
• Calculated formula: C7 H8 N4 O S2
• SMILES: CSC(=S)NNC(=O)c1cnccn1
• 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: 7.2326 ± 0.0003 Å
• b: 12.7207 ± 0.0004 Å
• c: 17.7516 ± 0.0005 Å
• α: 77.877 ± 0.003°
• β: 79.096 ± 0.003°
• γ: 73.968 ± 0.004°
• Cell volume: 1519.66 ± 0.1 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes