Crystallography Open Database

Information card for entry 4122836

Preview

Coordinates	4122836.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H58 Co N4
Calculated formula	C45 H58 Co N4
SMILES	C1(N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(C)cc1C)C)=[Co](=Nc1c(cccc1C(C)C)C(C)C)=Nc1c(cccc1C(C)C)C(C)C
Title of publication	Three-Coordinate Cobalt(IV) and Cobalt(V) Imido Complexes with N-Heterocyclic Carbene Ligation: Synthesis, Structure, and Their Distinct Reactivity in C-H Bond Amination.
Authors of publication	Zhang, Long; Liu, Yuesheng; Deng, Liang
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	44
Pages of publication	15525 - 15528
a	16.843 ± 0.003 Å
b	16.843 ± 0.003 Å
c	28.286 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	8024 ± 2 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	4
Space group number	110
Hermann-Mauguin space group symbol	I 41 c d
Hall space group symbol	I 4bw -2c
Residual factor for all reflections	0.0725
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
179030 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/28.	4122836.cif
127049	2014-11-12	cif/ Updating files of 4122835, 4122836, 4122837, 4122838 Original log message: Adding full bibliography for 4122835--4122838.cif.	4122836.cif
125773	2014-10-23	cif/ Adding structures of 4122835, 4122836, 4122837, 4122838 via cif-deposit CGI script.	4122836.cif