Crystallography Open Database

Information card for entry 4115167

Preview

Coordinates	4115167.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H47 B Co O2 P3
Calculated formula	C53 H47 B Co O2 P3
SMILES	[Co]12([P](C[B](C[P]2(c2ccccc2)c2ccccc2)(C[P]1(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O].c1ccccc1
Title of publication	Oxidative Group Transfer to Co(I) Affords a Terminal Co(III) Imido Complex
Authors of publication	David M. Jenkins; Theodore A. Betley; Jonas C. Peters
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	11238 - 11239
a	37.276 ± 0.005 Å
b	37.276 ± 0.005 Å
c	12.423 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	17262 ± 4 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	6
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1815
Residual factor for significantly intense reflections	0.0724
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.1072
Goodness-of-fit parameter for all reflections included in the refinement	1.348
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4115167.cif
178922	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/51.	4115167.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115167.cif
68596	2012-11-07	cif/ Adding structures of 4115167 via cif-deposit CGI script.	4115167.cif