Crystallography Open Database

Information card for entry 4335490

Preview

Coordinates	4335490.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H38 Cl2 Ni O4 P2
Calculated formula	C33 H38 Cl2 Ni O4 P2
SMILES	[Ni]1(Cl)(Cl)[P](CC(C[P]1(c1ccccc1OC)c1ccccc1OC)(C)C)(c1ccccc1OC)c1ccccc1OC
Title of publication	Homogeneous Hydrogenation and Isomerization of 1-Octene Catalyzed by Nickel(II) Complexes with Bidentate Diarylphosphane Ligands
Authors of publication	Tiddo J. Mooibroek; Erica C. M. Wenker; Wietse Smit; Ilpo Mutikainen; Martin Lutz; Elisabeth Bouwman
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	8190 - 8201
a	14.1806 ± 0.0004 Å
b	18.1253 ± 0.0007 Å
c	34.5607 ± 0.0012 Å
α	90°
β	112.339 ± 0.0014°
γ	90°
Cell volume	8216.4 ± 0.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0887
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1551
Weighted residual factors for all reflections included in the refinement	0.1673
Goodness-of-fit parameter for all reflections included in the refinement	0.966
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
179457 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/54.	4335490.cif
101420	2014-02-13	cif/ Adding structures of 4335490 via cif-deposit CGI script.	4335490.cif