Information card for entry 2220813

Structure parameters

• Common name: 4-(4-Octyloxybenzoyloxy)benzoic acid
• Chemical name: 4-(4-Octyloxybenzoyloxy)benzoic acid
• Formula: C22 H26 O5
• Calculated formula: C22 H26 O5
• SMILES: c1(ccc(cc1)OCCCCCCCC)C(=O)Oc1ccc(cc1)C(=O)O
• Title of publication: 4-(4-Octyloxybenzoyloxy)benzoic acid
• Authors of publication: Muhammad, Khushi; Khawar Rauf, M.; Ebihara, Masahiro; Hameed, Shahid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o424
• a: 13.528 ± 0.008 Å
• b: 7.245 ± 0.004 Å
• c: 20.903 ± 0.012 Å
• α: 90°
• β: 111.407 ± 0.008°
• γ: 90°
• Cell volume: 1907.4 ± 1.9 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 ± 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: 0.0961
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.306
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes