Information card for entry 4508014

Structure parameters

• Common name: C6-298-polymorph-I
• Chemical name: Hexane-1,6-dioic acid
• Formula: C6 H10 O4
• Calculated formula: C6 H10 O4
• SMILES: C(CCC(=O)O)CC(=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: 7.3738 ± 0.0017 Å
• b: 5.152 ± 0.0009 Å
• c: 10.151 ± 0.003 Å
• α: 90°
• β: 112.42 ± 0.02°
• γ: 90°
• Cell volume: 356.49 ± 0.16 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: 0.0647
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No