Information card for entry 4508512

Structure parameters

• Formula: C25 H29 F O3 S
• Calculated formula: C25 H29 F O3 S
• SMILES: c1(c(cc(cc1C)C)C(c1c(c(cc(c1)C)C)O)c1c(cccc1)F)O.S(=O)(C)C
• Title of publication: Polymorphs, Solvates, Polymorphs of Solvate and Cs±-π Interactions of Fluorine-Substitutedbis-Phenols
• Authors of publication: Nath, Bhaskar; Baruah, Jubaraj B.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 5146
• a: 8.385 ± 0.0002 Å
• b: 29.3923 ± 0.0008 Å
• c: 19.4179 ± 0.0006 Å
• α: 90°
• β: 93.876 ± 0.002°
• γ: 90°
• Cell volume: 4774.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1326
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No