Information card for entry 7233576

Structure parameters

• Chemical name: 4-methylbenzoic acid
• Formula: C8 H8 O2
• Calculated formula: C8 H8 O2
• Title of publication: Sustainable Room Temperature Conversion of p-Xylene to Terephthalic Acid using Ozone and UV Irradiation
• Authors of publication: Hwang, Kuo Chu; Sagadevan, Arunachalam; Kundu, Pradip
• Journal of publication: Green Chemistry
• Year of publication: 2019
• a: 7.308 ± 0.006 Å
• b: 7.452 ± 0.006 Å
• c: 7.833 ± 0.007 Å
• α: 96.059 ± 0.014°
• β: 108.374 ± 0.013°
• γ: 117.853 ± 0.014°
• Cell volume: 341.3 ± 0.5 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: 0.0949
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No