Information card for entry 2103653

Structure parameters

• Common name: BCCDBr(38%)
• Chemical name: 38% Brominated Betaine Calcium Chloride Dihydrate
• Formula: C5 H15 Br0.72 Ca Cl1.28 N O4
• Calculated formula: C5 H15 Br0.72 Ca Cl1.28 N O4
• Title of publication: Structure of the X-phase of 38% brominated betaine calcium chloride dihydrate
• Authors of publication: Vieira, L. G.; Hernandez, O.; Ribeiro, J. L.; Cousson, A.; Kiat, J.-M.; Chaves, M. R.; Almeida, A.; Klöpperpieper, A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: 296 - 302
• a: 11.02 ± 0.03 Å
• b: 10.27 ± 0.02 Å
• c: 10.85 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1228 ± 5 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for all reflections included in the refinement: 0.0417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0292
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1.531 Å
• Diffraction radiation type: Neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No