Crystallography Open Database

Information card for entry 4328453

Preview

Coordinates	4328453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H36 B11 N
Calculated formula	C14 H36 B11 N
SMILES	[CH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[B]5%1121C#CC(=C)C.[N+](CC)(CC)(CC)CC
Title of publication	Microwave-Assisted Kumada-Type Cross-Coupling Reactions of Iodinated Carba-closo-dodecaborate Anions
Authors of publication	Alexander Himmelspach; Guido J. Reiß; Maik Finze
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	2679 - 2688
a	10.718 ± 0.0007 Å
b	16.8947 ± 0.0009 Å
c	24.9893 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	4525 ± 0.5 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	4
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	0.0754
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	4328453.cif
77419	2013-03-26	cif/ Adding structures of 4328453 via cif-deposit CGI script.	4328453.cif