Crystallography Open Database

Information card for entry 2101606

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Original IUCr paper	HTML

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	10.95 ± 0.01 Å
b	10.15 ± 0.01 Å
c	10.82 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	1203 ± 2 Å³
Cell temperature	293 K
Number of distinct elements	6
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	0.048
Weighted residual factors for significantly intense reflections	0.047
Goodness-of-fit parameter for significantly intense reflections	3.53
Diffraction radiation probe	neutron
Diffraction radiation wavelength	0.8308 Å
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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