Information card for entry 2104647

Structure parameters

• Common name: Betaine monohydrate
• Formula: C5 H13 N O3
• Calculated formula: C5 H13 N O3
• SMILES: [N+](C)(C)(C)CC(=O)[O-].O
• Title of publication: Comparison of the effects of pressure on three layered hydrates: a partially successful attempt to predict a high-pressure phase transition
• Authors of publication: Johnstone, Russell D. L.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Warren, John E.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: 731 - 748
• a: 8.7881 ± 0.0013 Å
• b: 10.735 ± 0.002 Å
• c: 11.859 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1118.8 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• 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: 0.0944
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections: 0.0891
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0186
• Diffraction radiation wavelength: 0.4762 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No