Crystallography Open Database

Information card for entry 4076358

Preview

Coordinates	4076358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H31 Co N2 O3
Calculated formula	C20 H31 Co N2 O3
SMILES	[Co]12345(=C6N(C=CN6C(C)C)C(C)C)(OC(=O)O1)[c]1(C)[c]3([c]4(C)[c]5(C)[c]21C)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	10.755 ± 0.002 Å
b	10.104 ± 0.002 Å
c	18.75 ± 0.004 Å
α	90°
β	96.78 ± 0.03°
γ	90°
Cell volume	2023.3 ± 0.7 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	5
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	0.1254
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.1048
Goodness-of-fit parameter for all reflections included in the refinement	0.931
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.	4076358.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4076358.cif
51934	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4076354, 4076355, 4076356, 4076357, 4076358 via cif-deposit CGI script.	4076358.cif