Information card for entry 2004300

Structure parameters

• Chemical name: 4-n-heptylbenzoic acid
• Formula: C14 H20 O2
• Calculated formula: C14 H20 O2
• SMILES: CCCCCCCc1ccc(cc1)C(=O)O
• Title of publication: 4-<i>n</i>-Heptylbenzoic 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: 1995
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2666 - 2668
• a: 4.848 ± 0.003 Å
• b: 11.79 ± 0.007 Å
• c: 12.159 ± 0.005 Å
• α: 72.06 ± 0.02°
• β: 84.77 ± 0.03°
• γ: 84.19 ± 0.04°
• Cell volume: 656.5 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.2441
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections: 0.161
• Weighted residual factors for significantly intense reflections: 0.1057
• Goodness-of-fit parameter for all reflections: 0.961
• Goodness-of-fit parameter for significantly intense reflections: 1.245
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No