Crystallography Open Database

Information card for entry 4334022

Preview

Coordinates	4334022.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H61 Cl4 Cr N2 P2
Calculated formula	C48 H61 Cl4 Cr N2 P2
SMILES	Cl[Cr]1(Cl)(Cl)(Cl)[P](c2ccccc2)(c2ccccc2)N([P]1(c1ccccc1)c1ccccc1)CCCCC.[NH3+]CCCCC.Cc1ccccc1.Cc1ccccc1
Title of publication	Ethylene Tri- and Tetramerization: a Steric Parameter Selectivity Switch from X-ray Crystallography and Computational Analysis
Authors of publication	Nicoline Cloete; Hendrik G. Visser; Ilana Engelbrecht; Matthew J. Overett; William F. Gabrielli; Andreas Roodt
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	2268 - 2270
a	12.791 ± 0.003 Å
b	13.683 ± 0.002 Å
c	14.921 ± 0.003 Å
α	94.22 ± 0.02°
β	115.03 ± 0.03°
γ	90.77 ± 0.03°
Cell volume	2356.9 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0746
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for all reflections included in the refinement	0.115
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
179443 (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 4/33/40.	4334022.cif
99832	2014-02-03	cif/ Adding structures of 4334022 via cif-deposit CGI script.	4334022.cif