Crystallography Open Database

Information card for entry 4109727

Preview

Coordinates	4109727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H33 Ni O P3
Calculated formula	C35 H33 Ni O P3
SMILES	[Ni]12([P](c3ccccc3)(c3ccccc3)CC[P]1(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1)C#[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	17.25 ± 0.004 Å
b	9.099 ± 0.003 Å
c	38.847 ± 0.008 Å
α	90°
β	97.928 ± 0.017°
γ	90°
Cell volume	6039 ± 3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0857
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1121
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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.	4109727.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109727.cif
58505	2012-05-29	cif/ Adding structures of 4109727 via cif-deposit CGI script.	4109727.cif