Crystallography Open Database

Information card for entry 1563590

Preview

Coordinates	1563590.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H28 B12 Ca N2 O5
Calculated formula	C4 H28 B12 Ca N2 O5
SMILES	[Ca]([N]#CC)([N]#CC)([OH2])([OH2])([OH2])([OH2])[OH2].[BH]1234[BH]567[BH]89%10[BH]%1115[BH]152[BH]28%11[BH]8%11%10[BH]%1079[BH]736[BH]345[BH]128[BH]%11%1073
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	7.3948 ± 0.0005 Å
b	13.5088 ± 0.0009 Å
c	19.2895 ± 0.0013 Å
α	90°
β	91.049 ± 0.001°
γ	90°
Cell volume	1926.6 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0341
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0809
Weighted residual factors for all reflections included in the refinement	0.0838
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1563590.cif