Crystallography Open Database

Information card for entry 1516434

Preview

Coordinates	1516434.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Disodium dodecahydro-closo-dodecaborate
Formula	B12 H12 Na2
Calculated formula	B12 H12 Na2
SMILES	[Na+].[Na+].[BH]1234[BH]567[BH]891[BH]1%10%11[BH]%12%13%14[BH]%15%16%17[BH]25([BH]23%15[BH]%10%13%16[BH]49%112)[BH]7%14%17[BH]681%12
Title of publication	Role of Cation Size on the Structural Behavior of the Alkali-Metal Dodecahydro-closo-Dodecaborates
Authors of publication	Her, Jae-Hyuk; Zhou, Wei; Stavila, Vitalie; Brown, Craig M.; Udovic, Terrence J.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2009
Journal volume	113
Journal issue	26
Pages of publication	11187
a	7.03062 ± 0.00028 Å
b	10.65399 ± 0.00043 Å
c	7.0093 ± 0.00047 Å
α	90°
β	94.6759 ± 0.0038°
γ	90°
Cell volume	523.28 ± 0.05 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor R(I) for significantly intense reflections	0.01
Goodness-of-fit parameter for all reflections	1.126
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516434.cif
114859	2014-05-29	cif/ Adding structures of 1516434 via cif-deposit CGI script.	1516434.cif