Information card for entry 4507997

Structure parameters

• Common name: C3-298-beta-polymorph
• Chemical name: 1,3-Propanoic acid
• Formula: C3 H4 O4
• Calculated formula: C3 H4 O4
• SMILES: O=C(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: 5.1582 ± 0.0006 Å
• b: 5.34 ± 0.0006 Å
• c: 8.4024 ± 0.0009 Å
• α: 108.486 ± 0.01°
• β: 100.712 ± 0.01°
• γ: 94.95 ± 0.009°
• Cell volume: 213.04 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No