Information card for entry 2017954

Structure parameters

• Chemical name: diethyl 2,2'-[({[amino(pyrazin-2- yl)methylidene]hydrazinylidene}methylidene)bis(sulfanediyl)]diacetate
• Formula: C14 H19 N5 O4 S2
• Calculated formula: C14 H19 N5 O4 S2
• SMILES: C(=NN=C(N)c1cnccn1)(SCC(=O)OCC)SCC(=O)OCC
• Title of publication: Planarity of heteroaryldithiocarbazic acid derivatives showing tuberculostatic activity. II. Crystal structures of 3-[amino(pyrazin-2-yl)methylidene]-2-methylcarbazic acid esters
• Authors of publication: Olczak, Andrzej; Szczesio, Małgorzata; Gołka, Jolanta; Orlewska, Czesława; Gobis, Katarzyna; Foks, Henryk; Główka, Marek L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o37 - o42
• a: 29.5249 ± 0.0014 Å
• b: 8.0969 ± 0.0009 Å
• c: 15.4717 ± 0.0006 Å
• α: 90°
• β: 98.635 ± 0.004°
• γ: 90°
• Cell volume: 3656.7 ± 0.5 ų
• Cell temperature: 291 K
• Ambient diffraction temperature: 291 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: 0.0362
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes