Information card for entry 4511314

Structure parameters

• Formula: C20 H16 Cl2 N2 O2 S
• Calculated formula: C20 H16 Cl2 N2 O2 S
• SMILES: S(=O)(=O)(NN=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)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: 22.4996 ± 0.0017 Å
• b: 11.4602 ± 0.0007 Å
• c: 15.431 ± 0.0009 Å
• α: 90°
• β: 102.552 ± 0.002°
• γ: 90°
• Cell volume: 3883.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0329
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No