Information card for entry 4500432

Structure parameters

• Common name: p-methoxy benzoic acid
• Formula: C8 H8 O3
• Calculated formula: C8 H8 O3
• 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: 3.876 ± 0.0003 Å
• b: 10.9298 ± 0.0009 Å
• c: 16.62 ± 0.001 Å
• α: 90°
• β: 93.383 ± 0.004°
• γ: 90°
• Cell volume: 702.86 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.018
• Weighted residual factors for all reflections included in the refinement: 0.041
• RFsqd: 0.022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No