Crystallography Open Database

Information card for entry 4507149

Preview

Coordinates	4507149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H18 Co O4 P
Calculated formula	C19 H18 Co O4 P
SMILES	[Co]([P](c1ccccc1)(c1ccccc1)CC)(C#[O])(C#[O])(C#[O])C(=O)C
Title of publication	Ligand Effects on Reactivity of Cobalt Acyl Complexes
Authors of publication	Birbeck, James M.; Haynes, Anthony; Adams, Harry; Damoense, Llewellyn; Otto, Stefanus
Journal of publication	ACS Catalysis
Year of publication	2012
Journal volume	2
Journal issue	12
Pages of publication	2512
a	14.5719 ± 0.0015 Å
b	17.2445 ± 0.0018 Å
c	7.3877 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1856.4 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.032
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
179607 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/71.	4507149.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507149.cif
72018	2013-01-21	cif/ Adding structures of 4507149, 4507150, 4507151 via cif-deposit CGI script.	4507149.cif