Crystallography Open Database

Information card for entry 4109728

Preview

Coordinates	4109728.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H36 F3 Ni O3 P3 S
Calculated formula	C36 H36 F3 Ni O3 P3 S
SMILES	[Ni]12([P](c3ccccc3)(c3ccccc3)CC[P]1(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1)C.FC(F)(F)S(=O)(=O)[O-]
Title of publication	Methyl Transfer from Methylcobaloxime to (Triphos)Ni(PPh3): Relevance to the Mechanism of Acetyl Coenzyme A Synthase
Authors of publication	Nathan A. Eckert; William G. Dougherty; Glenn P. A. Yap; Charles G. Riordan
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	9286 - 9287
a	12.34 ± 0.005 Å
b	12.599 ± 0.005 Å
c	13.255 ± 0.005 Å
α	112.424 ± 0.004°
β	102.063 ± 0.005°
γ	104.137 ± 0.005°
Cell volume	1739.2 ± 1.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1687
Residual factor for significantly intense reflections	0.0781
Weighted residual factors for significantly intense reflections	0.138
Weighted residual factors for all reflections included in the refinement	0.183
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
178843 (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 4/10/97.	4109728.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109728.cif
58506	2012-05-29	cif/ Adding structures of 4109728 via cif-deposit CGI script.	4109728.cif