Information card for entry 4507990

Structure parameters

• Common name: C2-beta-polymorph
• Chemical name: Ethane-1,2-dioic acid
• Formula: C2 H2 O4
• Calculated formula: C2 H2 O4
• SMILES: C(=O)(C(=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: 5.3385 ± 0.0015 Å
• b: 5.9978 ± 0.0014 Å
• c: 5.4376 ± 0.0015 Å
• α: 90°
• β: 116.12 ± 0.03°
• γ: 90°
• Cell volume: 156.33 ± 0.08 ų
• Cell temperature: 264 ± 2 K
• Ambient diffraction temperature: 264 ± 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: 0.0426
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No