Information card for entry 2018441

Structure parameters

• Chemical name: dimethyl (3,4-dichlorobenzoyl)-1-methylcarbonohydrazonodithioate
• Formula: C11 H12 Cl2 N2 O S2
• Calculated formula: C11 H12 Cl2 N2 O S2
• SMILES: S(C(SC)=NN(C)C(=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: 8.9307 ± 0.0004 Å
• b: 9.0858 ± 0.0007 Å
• c: 10.3873 ± 0.0005 Å
• α: 65.039 ± 0.006°
• β: 69.172 ± 0.004°
• γ: 74.892 ± 0.005°
• Cell volume: 708.08 ± 0.08 ų
• Cell temperature: 291 K
• Ambient diffraction temperature: 291 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes