Information card for entry 2018442

Structure parameters

• Chemical name: 3,4-dichloro-<i>N</i>'-(1,3-dithiolan-2-ylidene)-<i>N</i>-methylbenzohydrazide
• Formula: C11 H10 Cl2 N2 O S2
• Calculated formula: C11 H10 Cl2 N2 O S2
• SMILES: C1(=NN(C)C(=O)c2ccc(c(c2)Cl)Cl)SCCS1
• 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: 13.368 ± 0.0002 Å
• b: 8.1817 ± 0.0001 Å
• c: 13.5158 ± 0.0002 Å
• α: 90°
• β: 105.415 ± 0.001°
• γ: 90°
• Cell volume: 1425.08 ± 0.04 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes