Crystallography Open Database

Information card for entry 4335488

Preview

Coordinates	4335488.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H50 I2 Ni O4 P2
Calculated formula	C39 H50 I2 Ni O4 P2
SMILES	C1C(CC)(C[P]([Ni]([P]1(c1ccccc1OCC)c1ccccc1OCC)(I)I)(c1ccccc1OCC)c1ccccc1OCC)CC
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	20.816 ± 0.002 Å
b	11.32 ± 0.001 Å
c	17.623 ± 0.002 Å
α	90°
β	100.13 ± 0.01°
γ	90°
Cell volume	4087.9 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0272
Residual factor for significantly intense reflections	0.0199
Weighted residual factors for significantly intense reflections	0.0469
Weighted residual factors for all reflections included in the refinement	0.0512
Goodness-of-fit parameter for all reflections included in the refinement	1.128
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.	4335488.cif
101418	2014-02-13	cif/ Adding structures of 4335488 via cif-deposit CGI script.	4335488.cif