Information card for entry 2101607

Structure parameters

• Formula: C5 Ca Cl2 D15 N O4
• Calculated formula: C5 Ca Cl2 D15 N O4
• Title of publication: Structures of room-temperature and ferroelectric (35 K) phases of deuterated betaine calcium chloride dihydrate
• Authors of publication: Ezpeleta, J. M.; Zúñiga, F. J.; Paulus, W.; Cousson, A.; Hlinka, J.; Quilichini, M.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 5
• Pages of publication: 810 - 816
• a: 10.905 ± 0.009 Å
• b: 10 ± 0.01 Å
• c: 10.8 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1177.7 ± 1.9 ų
• Cell temperature: 35 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n 21 a
• Hall space group symbol: P -2ac -2n
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.042
• Goodness-of-fit parameter for significantly intense reflections: 3.76
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.8308 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No