Information card for entry 2018909

Structure parameters

• Common name: Betaine 0.77-perhydrate 0.23-hydrate
• Chemical name: 2-(Trimethylazaniumyl)acetate 0.77-perhydrate 0.23-hydrate
• Formula: C5 H13 N O3.77
• Calculated formula: C5 H13 N O3.767
• Title of publication: Betaine 0.77-perhydrate 0.23-hydrate and common structural motifs in crystals of amino acid perhydrates
• Authors of publication: Minkov, Vasily S.; Kapustin, Evgeny A.; Boldyreva, Elena V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: 416 - 420
• a: 9.5819 ± 0.0002 Å
• b: 6.78424 ± 0.00014 Å
• c: 11.7152 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 761.56 ± 0.03 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes