Information card for entry 4511308

Structure parameters

• Formula: C20 H16 Br2 N2 O2 S
• Calculated formula: C20 H16 Br2 N2 O2 S
• SMILES: Brc1ccc(C(=NNS(=O)(=O)c2ccc(C)cc2)c2ccc(Br)cc2)cc1
• Title of publication: Kinetic and Thermodynamic Conformational Polymorphs of Bis(p-tolyl) Ketonep-Tosylhydrazone: The Curtin−Hammett Principle in Crystallization
• Authors of publication: Roy, Saikat; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 2047
• a: 11.4666 ± 0.0007 Å
• b: 15.5694 ± 0.0009 Å
• c: 22.2113 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3965.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No