Information card for entry 4508000

Structure parameters

• Common name: C4-beta-polymorph
• Chemical name: 1,4-Butanedioic acid
• Formula: C4 H6 O4
• Calculated formula: C4 H6 O4
• SMILES: C(=O)(CCC(=O)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: 5.4793 ± 0.0004 Å
• b: 8.794 ± 0.0007 Å
• c: 5.0442 ± 0.0003 Å
• α: 90°
• β: 92.502 ± 0.007°
• γ: 90°
• Cell volume: 242.82 ± 0.03 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0376
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No