Crystallography Open Database

Information card for entry 1517029

Preview

Coordinates	1517029.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(PNP)NiCOnPr
Formula	C30 H47 N Ni O P2
Calculated formula	C30 H47 N Ni O P2
SMILES	[Ni]12([P](c3c(N2c2ccc(cc2[P]1(C(C)C)C(C)C)C)ccc(c3)C)(C(C)C)C(C)C)C(=O)CCC
Title of publication	Transmethylation of a four-coordinate nickel(i) monocarbonyl species with methyl iodide
Authors of publication	Yoo, Changho; Oh, Seohee; Kim, Jin; Lee, Yunho
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	10
Pages of publication	3853
a	16.6022 ± 0.0004 Å
b	12.4707 ± 0.0004 Å
c	16.0966 ± 0.0004 Å
α	90°
β	113.6 ± 0.002°
γ	90°
Cell volume	3053.92 ± 0.15 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0934
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1116
Weighted residual factors for all reflections included in the refinement	0.1452
Goodness-of-fit parameter for all reflections included in the refinement	0.89
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1517029.html