Crystallography Open Database

Information card for entry 4328454

Preview

Coordinates	4328454.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H36 B11 N
Calculated formula	C15 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%1121c1ccccc1.[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	10.2163 ± 0.0003 Å
b	17.0365 ± 0.0006 Å
c	26.2239 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	4564.3 ± 0.3 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	0.0835
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	4328454.cif
77420	2013-03-26	cif/ Adding structures of 4328454 via cif-deposit CGI script.	4328454.cif