Information card for entry 4508017

Structure parameters

• Common name: C7-180-alpha-polymorph
• Chemical name: Heptane-1,7-dioic acid
• Formula: C7 H12 O4
• Calculated formula: C7 H12 O4
• SMILES: O=C(O)CCCCCC(=O)O
• Title of publication: Thermal Expansion in Alkane Diacids—Another Property Showing Alternation in an Odd–Even Series
• Authors of publication: Bhattacharya, Suman; Saraswatula, Viswanadha G.; Saha, Binoy K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 3651
• a: 5.5782 ± 0.0004 Å
• b: 9.5993 ± 0.0006 Å
• c: 16.0146 ± 0.001 Å
• α: 90°
• β: 109.001 ± 0.006°
• γ: 90°
• Cell volume: 810.81 ± 0.1 ų
• Cell temperature: 228 ± 2 K
• Ambient diffraction temperature: 228 ± 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: 0.0564
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No