Information card for entry 2018439

Structure parameters

• Chemical name: Dimethyl (3,4-dichlorobenzoyl)carbonohydrazonodithioate
• Formula: C10 H10 Cl2 N2 O S2
• Calculated formula: C10 H10 Cl2 N2 O S2
• SMILES: S(C(SC)=NNC(=O)c1cc(Cl)c(Cl)cc1)C
• Title of publication: Planarity of heteroaryldithiocarbazic acid derivatives showing tuberculostatic activity. IV. Diesters of benzoylcarbonohydrazonodithioic acid
• Authors of publication: Szczesio, Małgorzata; Olczak, Andrzej; Gobis, Katarzyna; Foks, Henryk; Główka, Marek L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o99 - o103
• a: 9.2225 ± 0.0004 Å
• b: 11.2741 ± 0.0005 Å
• c: 13.0892 ± 0.0005 Å
• α: 90°
• β: 95.367 ± 0.001°
• γ: 90°
• Cell volume: 1354.99 ± 0.1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes