Information card for entry 8106964

Structure parameters

• Formula: C18 H11 F N2 O
• Calculated formula: C18 H11 F N2 O
• SMILES: c1(ccc(cc1)[C@@H]1C([C@H]1C(=O)c1ccccc1)(C#N)C#N)F.c1(ccc(cc1)[C@H]1C([C@@H]1C(=O)c1ccccc1)(C#N)C#N)F
• Title of publication: Crystal structure of 2-benzoyl-3-(4-fluorophenyl)cyclopropane-1,1-dicarbonitrile, C18H11FN2O
• Authors of publication: Yang, Pinghua; Wang, Changqing
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 2
• Pages of publication: 645 - 646
• a: 21.221 ± 0.013 Å
• b: 6.325 ± 0.004 Å
• c: 22.732 ± 0.014 Å
• α: 90°
• β: 108.922 ± 0.016°
• γ: 90°
• Cell volume: 2886 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0662
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No