Crystallography Open Database

Information card for entry 4106574

Preview

Coordinates	4106574.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	L(tBu)Co(THF)
Formula	C39 H61 Co N2 O
Calculated formula	C39 H61 Co N2 O
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)[O]1CCCC1
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	9.4077 ± 0.0008 Å
b	17.7033 ± 0.0014 Å
c	21.4739 ± 0.0017 Å
α	90°
β	94.762 ± 0.002°
γ	90°
Cell volume	3564.1 ± 0.5 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.1263
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1308
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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.	4106574.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106574.cif
53376	2012-04-19	cif/ Adding structures of 4106574 via cif-deposit CGI script.	4106574.cif