Crystallography Open Database

Information card for entry 4111827

Preview

Coordinates	4111827.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H43 B2 N3
Calculated formula	C34 H43 B2 N3
SMILES	N1(B(N([C]N(B1c1ccccc1)C1CCCCC1)C1CCCCC1)c1ccccc1)c1c(cc(cc1C)C)C
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	13.95 ± 0.0013 Å
b	19.151 ± 0.0018 Å
c	22.413 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5987.8 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0814
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1149
Weighted residual factors for all reflections included in the refinement	0.1324
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
178889 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/18.	4111827.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111827.cif
63439	2012-08-01	cif/ Adding structures of 4111827 via cif-deposit CGI script.	4111827.cif