Crystallography Open Database

Information card for entry 4328435

Preview

Coordinates	4328435.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	cesium 1-iodo-nido-7,8-dicarboranedecaborate
Formula	C2 H11 B9 Cs I
Calculated formula	C2 H11 B9 Cs I
SMILES	I[B]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%102[CH]91[CH]68[BH]734[H]5.[Cs+]
Title of publication	Unfairly Forgotten Member of the Iodocarborane Family: Synthesis and Structural Characterization of 8-Iodo-1,2-dicarba-closo-dodecaborane, Its Precursors, and Derivatives.
Authors of publication	Alexander V. Safronov; Yulia V. Sevryugina; Satish S. Jalisatgi; Robert D. Kennedy; Charles L. Barnes; M. Frederick Hawthorne
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	2629 - 2637
a	11.413 ± 0.005 Å
b	11.974 ± 0.005 Å
c	16.802 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	2296.1 ± 1.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0271
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0707
Weighted residual factors for all reflections included in the refinement	0.0719
Goodness-of-fit parameter for all reflections included in the refinement	1.137
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4328435.cif
77401	2013-03-26	cif/ Adding structures of 4328435 via cif-deposit CGI script.	4328435.cif