Crystallography Open Database

Information card for entry 4106577

Preview

Coordinates	4106577.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	L(tBu)Co(CO)2
Chemical name	holtd31
Formula	C37 H53 Co N2 O2
Calculated formula	C37 H53 Co N2 O2
SMILES	[Co]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)(C#[O])C#[O]
Title of publication	A Masked Two-Coordinate Cobalt(I) Complex That Activates C-F Bonds
Authors of publication	Thomas R. Dugan; Xianru Sun; Elena V. Rybak-Akimova; Olayinka Olatunji-Ojo; Thomas R. Cundari; Patrick L. Holland
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	12418 - 12421
a	9.4586 ± 0.0005 Å
b	12.3354 ± 0.0007 Å
c	15.987 ± 0.0009 Å
α	97.994 ± 0.001°
β	97.008 ± 0.001°
γ	111.209 ± 0.001°
Cell volume	1691.79 ± 0.16 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0536
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
178811 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/65.	4106577.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106577.cif
53379	2012-04-19	cif/ Adding structures of 4106577 via cif-deposit CGI script.	4106577.cif