Crystallography Open Database

Information card for entry 4084175

Preview

Coordinates	4084175.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H24 Al B Cl4 N2 O2
Calculated formula	C17 H24 Al B Cl4 N2 O2
SMILES	[Al](Cl)(Cl)(Cl)[Cl-].B1(Oc2c(cccc2)O1)c1n(c(c(C)[n+]1C(C)C)C)C(C)C
Title of publication	Synthesis of N-Heterocyclic Carbene Stabilized Catecholatoborenium Cations by Ligand Substitution
Authors of publication	Do, Dinh Cao Huan; Muthaiah, Senthilkumar; Ganguly, Rakesh; Vidović, Dragoslav
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	16
Pages of publication	4165
a	10.147 ± 0.003 Å
b	14.347 ± 0.004 Å
c	15.383 ± 0.005 Å
α	90°
β	93.387 ± 0.012°
γ	90°
Cell volume	2235.5 ± 1.2 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.104
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
178730 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/41.	4084175.cif
123107	2014-09-06	cif/ Updating files of 4084175, 4084176, 4084177 Original log message: Adding full bibliography for 4084175--4084177.cif.	4084175.cif
121786	2014-08-08	cif/ Adding structures of 4084175, 4084176, 4084177 via cif-deposit CGI script.	4084175.cif