Crystallography Open Database

Information card for entry 4328436

Preview

Coordinates	4328436.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,10-diiodo-1,2-dicarba-closo-dodecaborane(10)
Formula	C2 H10 B10 I2
Calculated formula	C2 H10 B10 I2
SMILES	[CH]1234[CH]567[B]891(I)[BH]1%102[BH]2%113[BH]345[B]45%11([BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)I
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	7.528 ± 0.0003 Å
b	7.528 ± 0.0003 Å
c	21.1968 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1201.24 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0217
Residual factor for significantly intense reflections	0.0206
Weighted residual factors for significantly intense reflections	0.0506
Weighted residual factors for all reflections included in the refinement	0.0516
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
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.	4328436.cif
77402	2013-03-26	cif/ Adding structures of 4328436 via cif-deposit CGI script.	4328436.cif