Information card for entry 4500433

Structure parameters

• Common name: p-methyl benzoic acid
• Formula: C8 H8 O2
• Calculated formula: C8 H8 O2
• Title of publication: Transferability of Multipole Charge Density Parameters for Supramolecular Synthons: A New Tool for Quantitative Crystal Engineering
• Authors of publication: Hathwar, Venkatesha R.; Thakur, Tejender S.; Row, Tayur N. Guru; Desiraju, Gautam R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 616
• a: 7.2832 ± 0.0003 Å
• b: 7.4255 ± 0.0003 Å
• c: 7.81 ± 0.0003 Å
• α: 96.067 ± 0.002°
• β: 108.353 ± 0.002°
• γ: 117.701 ± 0.002°
• Cell volume: 338.6 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for all reflections included in the refinement: 0.06
• RFsqd: 0.028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.917
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No