Information card for entry 2008885

Structure parameters

• Common name: D-BCCD
• Chemical name: Deuterated Betaine Calcium Chloride Dihydrate
• Formula: C5 Ca Cl2 D15 N O4
• Calculated formula: C5 Ca Cl2 D15 N O4
• Title of publication: Commensurately modulated 1/4 and 1/5 phases of deuterated betaine calcium chloride dihydrate: a neutron structural study
• Authors of publication: Hernandez, Olivier; Kiat, Jean-Michel; Cousson, Alain; Paulus, Werner; Ezpeleta, Jose Maria; Zuniga, Francisco Javier
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 9
• Pages of publication: 1463 - 1466
• a: 10.82 ± 0.02 Å
• b: 9.98 ± 0.02 Å
• c: 43.13 ± 0.07 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4657 ± 15 ų
• Cell temperature: 100 K
• Number of distinct elements: 6
• Hermann-Mauguin space group symbol: P 21 c a
• Hall space group symbol: P -2ac 21
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.088
• Goodness-of-fit parameter for significantly intense reflections: 1.16
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1.528 Å
• Diffraction radiation type: Neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No