Crystallography Open Database

Information card for entry 4075193

Preview

Coordinates	4075193.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H52 Cl2 Cr2 N2 S4
Calculated formula	C24 H52 Cl2 Cr2 N2 S4
SMILES	C1C[N]23CC[S](C(C)(C)C)[Cr]2([S]1C(C)(C)C)(Cl)[N]12CC[S](C(C)(C)C)[Cr]32([S](CC1)C(C)(C)C)Cl
Title of publication	Ethylene Trimerization with Cr−PNP and Cr−SNS Complexes: Effect of Ligand Structure, Metal Oxidation State, and Role of Activator on Catalysis
Authors of publication	McGuinness, David S.; Brown, David B.; Tooze, Robert P.; Hess, Fiona M.; Dixon, John T.; Slawin, Alexandra M. Z.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	15
Pages of publication	3605
a	8.291 ± 0.002 Å
b	9.907 ± 0.003 Å
c	11.42 ± 0.003 Å
α	88.901 ± 0.005°
β	70.838 ± 0.005°
γ	68.979 ± 0.005°
Cell volume	821.9 ± 0.4 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 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	0.067
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0826
Weighted residual factors for all reflections included in the refinement	0.0902
Goodness-of-fit parameter for all reflections included in the refinement	0.936
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
178640 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/51.	4075193.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075193.cif
49111	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075192, 4075193, 4075194 via cif-deposit CGI script.	4075193.cif