Information card for entry 2018440

Structure parameters

• Chemical name: dibenzyl (3,4-dichlorobenzoyl)carbonohydrazonodithioate
• Formula: C22 H18 Cl2 N2 O S2
• Calculated formula: C22 H18 Cl2 N2 O S2
• SMILES: C(=N\NC(=O)c1cc(c(cc1)Cl)Cl)(\SCc1ccccc1)SCc1ccccc1
• 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: 28.676 ± 0.0011 Å
• b: 10.3705 ± 0.0003 Å
• c: 14.7176 ± 0.0006 Å
• α: 90°
• β: 90.9 ± 0.004°
• γ: 90°
• Cell volume: 4376.2 ± 0.3 ų
• Cell temperature: 292 K
• Ambient diffraction temperature: 292 K
• Number of distinct elements: 6
• 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: 0.0394
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes