Information card for entry 2241792

Structure parameters

• Common name: 5-[(4-Carboxybenzyl)oxy]isophthalic acid
• Chemical name: 5-[(4-Carboxybenzyl)oxy]benzene-1,3-dicarboxylic acid
• Formula: C16 H12 O7
• Calculated formula: C16 H12 O7
• SMILES: c1(cc(cc(c1)C(=O)O)C(=O)O)OCc1ccc(cc1)C(=O)O
• Title of publication: Crystal structure of 5-[(4-carboxybenzyl)oxy]isophthalic acid
• Authors of publication: Faizi, Md. Serajul Haque; Ahmad, Musheer; Ali, Akram; Potaskalov, Vadim A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 8
• Pages of publication: 1219 - 1222
• a: 10.998 ± 0.002 Å
• b: 9.276 ± 0.0017 Å
• c: 25.661 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2617.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes