Information card for entry 2239618

Structure parameters

• Chemical name: 3-(4-Fluorobenzoyl)-4-(4-fluorophenyl)-4-hydroxy-2,6-diphenylcyclohexane-1,1-dicarbonitrile
• Formula: C33 H24 F2 N2 O2
• Calculated formula: C33 H24 F2 N2 O2
• SMILES: Fc1ccc([C@]2(O)C[C@@H](C([C@@H]([C@H]2C(=O)c2ccc(F)cc2)c2ccccc2)(C#N)C#N)c2ccccc2)cc1.Fc1ccc([C@@]2(O)C[C@H](C([C@H]([C@@H]2C(=O)c2ccc(F)cc2)c2ccccc2)(C#N)C#N)c2ccccc2)cc1
• Title of publication: 3-(4-Fluorobenzoyl)-4-(4-fluorophenyl)-4-hydroxy-2,6-diphenylcyclohexane-1,1-dicarbonitrile
• Authors of publication: Narayana, B.; Sapnakumari, M.; Sarojini, Balladka K.; Jasinski, Jerry P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o736 - o737
• a: 10.9336 ± 0.001 Å
• b: 11.5258 ± 0.0004 Å
• c: 11.849 ± 0.0007 Å
• α: 89.44 ± 0.004°
• β: 62.687 ± 0.007°
• γ: 89.296 ± 0.005°
• Cell volume: 1326.61 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes