Crystallography Open Database

Information card for entry 1563589

Preview

Coordinates	1563589.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Trihydrated calcium dodecahydro-closo-dodecaborate
Formula	B12 Ca H18 O3
Calculated formula	B12 Ca H18 O3
SMILES	[BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%15%16[BH]%178%11[BH]2%14([BH]369%17)[BH]24%16[BH]315[BH]%12%152[BH]7%10%133.[Ca]([OH2])([OH2])[OH2]
Title of publication	Probing the structure, stability and hydrogen storage properties of calcium dodecahydro-closo-dodecaborate
Authors of publication	Stavila, Vitalie; Her, Jae-Hyuk; Zhou, Wei; Hwang, Son-Jong; Kim, Chul; Ottley, Leigh Anna M.; Udovic, Terrence J.
Journal of publication	Journal of Solid State Chemistry
Year of publication	2010
Journal volume	183
Journal issue	5
Pages of publication	1133 - 1140
a	11.2302 ± 0.0029 Å
b	11.2302 ± 0.0029 Å
c	16.5875 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	1811.7 ± 0.8 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor R(I) for significantly intense reflections	0.011
Goodness-of-fit parameter for all reflections	1.057
Method of determination	powder diffraction
Diffraction radiation wavelength	1.54059 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
266566 (current)	2021-06-18	cif/ Adding structures of 1563588, 1563589, 1563590 via cif-deposit CGI script.	1563589.cif