Information card for entry 4511313

Structure parameters

• Formula: C22 H22 N2 O2 S
• Calculated formula: C22 H22 N2 O2 S
• SMILES: S(=O)(=O)(NN=C(c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C
• 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: 8.2971 ± 0.0005 Å
• b: 39.758 ± 0.003 Å
• c: 5.9349 ± 0.0004 Å
• α: 90°
• β: 97.294 ± 0.001°
• γ: 90°
• Cell volume: 1941.9 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.052
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No