Information card for entry 4511310

Structure parameters

• Formula: C20 H16 F2 N2 O2 S
• Calculated formula: C20 H16 F2 N2 O2 S
• SMILES: Cc1ccc(S(=O)(=O)NN=C(c2ccc(F)cc2)c2ccc(F)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: 12.3523 ± 0.0016 Å
• b: 9.2366 ± 0.0012 Å
• c: 16.492 ± 0.002 Å
• α: 90°
• β: 103.942 ± 0.002°
• γ: 90°
• Cell volume: 1826.2 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0397
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No