Crystallography Open Database

Information card for entry 7021280

Preview

Coordinates	7021280.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H76 Cl4 Co2 N4
Calculated formula	C54 H76 Cl4 Co2 N4
SMILES	C1(N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Co]1([Cl][Co](=C2N(CCN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)([Cl]1)Cl)Cl
Title of publication	Mono-N-heterocyclic carbene amido and alkyl complexes. Cobalt-mediated C-H activation and C-C coupling reactions involving benzyl ligands on a putative 3-coordinate intermediate.
Authors of publication	Danopoulos, Andreas A.; Braunstein, Pierre
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	20
Pages of publication	7276 - 7280
a	12.4957 ± 0.0005 Å
b	13.9842 ± 0.0008 Å
c	16.6676 ± 0.0008 Å
α	90°
β	95.676 ± 0.003°
γ	90°
Cell volume	2898.3 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.258
Residual factor for significantly intense reflections	0.0969
Weighted residual factors for significantly intense reflections	0.1702
Weighted residual factors for all reflections included in the refinement	0.2519
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
179917 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/12.	7021280.cif
86164	2013-05-09	cif/ Adding structures of 7021278, 7021279, 7021280, 7021281, 7021282, 7021283 via cif-deposit CGI script.	7021280.cif