Information card for entry 4508027

Structure parameters

• Common name: C9-120-alpha-polymorph
• Chemical name: Heptane-1,7-dicarboxylic acid
• Formula: C9 H16 O4
• Calculated formula: C9 H16 O4
• SMILES: O=C(O)CCCCCCCC(=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: 5.5124 ± 0.0004 Å
• b: 9.4609 ± 0.0006 Å
• c: 18.8726 ± 0.0013 Å
• α: 90°
• β: 95.932 ± 0.007°
• γ: 90°
• Cell volume: 978.98 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0774
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No