Crystallography Open Database

Information card for entry 4076355

Preview

Coordinates	4076355.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H35 Co N2
Calculated formula	C21 H35 Co N2
SMILES	[Co]12345(=C6N(C=CN6C(C)C)C(C)C)([CH2]=[CH2]1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
Title of publication	Aerobic CO Oxidation of a Metal-Bound Carbonyl in a NHC-Stabilized Cobalt Half-Sandwich Complex
Authors of publication	Dürr, Simon; Zarzycki, Bartosz; Ertler, Daniel; Ivanović-Burmazović, Ivana; Radius, Udo
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	5
Pages of publication	1730
a	8.9818 ± 0.0018 Å
b	13.696 ± 0.003 Å
c	16.921 ± 0.003 Å
α	90°
β	90.18 ± 0.03°
γ	90°
Cell volume	2081.5 ± 0.7 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0466
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.0877
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
178652 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/63.	4076355.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4076355.cif
51934	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4076354, 4076355, 4076356, 4076357, 4076358 via cif-deposit CGI script.	4076355.cif