Information card for entry 4508012

Structure parameters

• Common name: C6-220-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: 7.2613 ± 0.0014 Å
• b: 5.1409 ± 0.0009 Å
• c: 10.05 ± 0.003 Å
• α: 90°
• β: 111.554 ± 0.018°
• γ: 90°
• Cell volume: 348.93 ± 0.14 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.0686
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1787
• Weighted residual factors for all reflections included in the refinement: 0.1844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.253
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No