Crystallography Open Database

Information card for entry 4111826

Preview

Coordinates	4111826.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71.5 H94 B4 Br2 Cl7 N6
Calculated formula	C71.5 H94 B4 Br2 Cl7 N6
Title of publication	Stable Planar Six-π-Electron Six-Membered N-Heterocyclic Carbenes with Tunable Electronic Properties
Authors of publication	Carsten Präsang; Bruno Donnadieu; Guy Bertrand
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	10182 - 10183
a	11.944 ± 0.0006 Å
b	17.842 ± 0.0009 Å
c	19.7133 ± 0.0009 Å
α	103.595 ± 0.001°
β	95.237 ± 0.001°
γ	106.397 ± 0.001°
Cell volume	3860.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0911
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1093
Weighted residual factors for all reflections included in the refinement	0.119
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4111826.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111826.cif
63438	2012-08-01	cif/ Adding structures of 4111826 via cif-deposit CGI script.	4111826.cif