Crystallography Open Database

Information card for entry 4111318

Preview

Coordinates	4111318.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H26 N2 O2
Calculated formula	C29 H26 N2 O2
SMILES	O=C1C2N([C]N(C=2C(=O)c2c1cccc2)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Quinone-Annulated N-Heterocyclic Carbene-Transition-Metal Complexes: Observation of π-Backbonding Using FT-IR Spectroscopy and Cyclic Voltammetry
Authors of publication	Matthew D. Sanderson; Justin W. Kamplain; Christopher W. Bielawski
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	16514 - 16515
a	11.983 ± 0.001 Å
b	13.063 ± 0.002 Å
c	14.646 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2292.6 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1258
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1541
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
178884 (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 4/11/13.	4111318.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111318.cif
60843	2012-06-18	cif/ Adding structures of 4111318 via cif-deposit CGI script.	4111318.cif