Information card for entry 2004415

Structure parameters

• Chemical name: 4-(4-n-heptylbenzoyloxy)benzoic acid
• Formula: C21 H24 O4
• Calculated formula: C21 H23 O4
• SMILES: CCCCCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)C(=O)O
• Title of publication: 4-(4-<i>n</i>-Heptylbenzoyloxy)benzoic Acid
• Authors of publication: Blake, A. J.; Fallis, I. A.; Parsons, S.; Schröder, M.; Bruce, D. W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 194 - 197
• a: 31.26 ± 0.03 Å
• b: 7.5 ± 0.011 Å
• c: 15.79 ± 0.014 Å
• α: 90°
• β: 99.78 ± 0.07°
• γ: 90°
• Cell volume: 3648 ± 7 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 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: 0.2666
• Residual factor for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections: 0.35
• Weighted residual factors for significantly intense reflections: 0.2345
• Goodness-of-fit parameter for all reflections: 1.051
• Goodness-of-fit parameter for significantly intense reflections: 1.422
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes