Information card for entry 7050147

Structure parameters

• Common name: heptanoic acid
• Chemical name: heptanoic acid
• Formula: C7 H14 O2
• Calculated formula: C7 H14 O2
• SMILES: OC(=O)CCCCCC
• Title of publication: On the crystal structures and melting point alternation of the n-alkyl carboxylic acidsElectronic supplementary information (ESI) available: crystallographic data for C6?C15 in tabular and .cif format, full details of temperature calibration and density measurement, packing coefficients and lattice binding energies, formal definitions of the orthogonal cells, details of all projections and measurements of all geometric parameters referred to in the text. See http://www.rsc.org/suppdata/nj/b3/b307208h/
• Authors of publication: Bond, Andrew D.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2004
• Journal volume: 28
• Journal issue: 1
• Pages of publication: 104
• a: 16.0089 ± 0.0015 Å
• b: 5.0764 ± 0.0004 Å
• c: 10.1589 ± 0.0007 Å
• α: 90°
• β: 92.864 ± 0.003°
• γ: 90°
• Cell volume: 824.56 ± 0.12 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 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: 0.101
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.1855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No