Information card for entry 7219430

Structure parameters

• Common name: beta-Alanine
• Chemical name: 3-Aminopropanoic acid
• Formula: C3 H7 N O2
• Calculated formula: C3 H7 N O2
• SMILES: O=C([O-])CC[NH3+]
• Title of publication: β-Alanine under pressure: towards understanding the nature of phase transitions
• Authors of publication: Zakharov, Boris A.; Tumanov, Nikolay A.; Boldyreva, Elena V.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 10
• Pages of publication: 2074
• a: 9.1235 ± 0.0014 Å
• b: 12.78 ± 0.02 Å
• c: 5.7014 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 664.8 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Ambient diffracton pressure: 8030000 ± 50000 kPa
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1083
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.206
• Weighted residual factors for all reflections included in the refinement: 0.2498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71442 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No