Crystallography Open Database

Information card for entry 4328434

Preview

Coordinates	4328434.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-ethoxycarbonyl-8-iodo-1,2-dicarba-closo-dodecaborane(10)
Formula	C5 H15 B10 I O2
Calculated formula	C5 H15 B10 I O2
SMILES	[C]1234([CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[B]291([BH]168[BH]734[BH]5%1121)I)C(=O)OCC
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	6.5718 ± 0.0005 Å
b	10.545 ± 0.0008 Å
c	11.1081 ± 0.0008 Å
α	67.186 ± 0.001°
β	88.539 ± 0.001°
γ	80.278 ± 0.001°
Cell volume	698.7 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.024
Residual factor for significantly intense reflections	0.021
Weighted residual factors for significantly intense reflections	0.0517
Weighted residual factors for all reflections included in the refinement	0.053
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
179387 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/84.	4328434.cif
77400	2013-03-26	cif/ Adding structures of 4328434 via cif-deposit CGI script.	4328434.cif