Information card for entry 2211716

Structure parameters

• Chemical name: 4-n-hexyloxybenzoic acid
• Formula: C13 H18 O3
• Calculated formula: C13 H18 O3
• SMILES: O(c1ccc(cc1)C(=O)O)CCCCCC
• Title of publication: A new triclinic polymorph of 4-<i>n</i>-hexyloxybenzoic acid
• Authors of publication: Nazir, Uzma; Zareen, Akhter; Bolte, Michael; Butt, Saeed; Siddiqi, Humaira M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o12 - o14
• a: 7.9679 ± 0.001 Å
• b: 14.4604 ± 0.0018 Å
• c: 33.389 ± 0.004 Å
• α: 88.809 ± 0.01°
• β: 85.795 ± 0.009°
• γ: 78.015 ± 0.009°
• Cell volume: 3753 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1093
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.1917
• Weighted residual factors for all reflections included in the refinement: 0.2024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes