Information card for entry 2206537

Structure parameters

• Common name: Benzoic acid derivative
• Chemical name: 2-(2-phenylethyl)benzoic acid
• Formula: C15 H14 O2
• Calculated formula: C15 H14 O2
• SMILES: c1(c(CCc2ccccc2)cccc1)C(=O)O
• Title of publication: Intermolecularly associated carboxylic acid dimers in the supramolecular assembly of 2-(2-phenylethyl)benzoic acid
• Authors of publication: Anilkumar, H. G.; Yathirajan, H. S.; Narasimhamurthy, T.; Vijay, T.; Rathore, R. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2704 - o2705
• a: 13.7005 ± 0.0002 Å
• b: 6.0509 ± 0.0001 Å
• c: 15.1789 ± 0.0001 Å
• α: 90°
• β: 103.155 ± 0.001°
• γ: 90°
• Cell volume: 1225.31 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0468
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes