Information card for entry 4116153

Structure parameters

• Common name: Pimelic acid
• Chemical name: Heptane-1,7-dioic acid
• Formula: C7 H14 O4
• Calculated formula: C7 H12 O4
• SMILES: O=C(O)CCCCCC(=O)O
• Title of publication: The Melting Point Alternation in α,ω-Alkanedicarboxylic Acids
• Authors of publication: Venkat R. Thalladi; Markus Nüsse; Roland Boese
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 9227 - 9236
• a: 5.6482 ± 0.0004 Å
• b: 9.6538 ± 0.0006 Å
• c: 16.0217 ± 0.0011 Å
• α: 90°
• β: 108.018 ± 0.001°
• γ: 90°
• Cell volume: 830.77 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1023
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections: 0.1831
• Weighted residual factors for significantly intense reflections: 0.1534
• Goodness-of-fit parameter for all reflections: 0.9
• Goodness-of-fit parameter for significantly intense reflections: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No