Information card for entry 2215265

Structure parameters

• Chemical name: 5-<i>tert</i>-Butylbenzene-1,3-dicarboxylic acid
• Formula: C12 H14 O4
• Calculated formula: C12 H14 O4
• SMILES: OC(=O)c1cc(cc(c1)C(=O)O)C(C)(C)C
• Title of publication: 5-<i>tert</i>-Butylbenzene-1,3-dicarboxylic acid
• Authors of publication: Xu, Xiao-Bin; Lan, Fei-Fei; Yang, Shi-Yao; Huang, Rong-Bin; Seik Weng Ng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3747 - o3747
• a: 6.2917 ± 0.0005 Å
• b: 10.5847 ± 0.0009 Å
• c: 17.838 ± 0.002 Å
• α: 90°
• β: 97.137 ± 0.001°
• γ: 90°
• Cell volume: 1178.73 ± 0.19 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: 0.0677
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes