Crystallography Open Database

Information card for entry 4075192

Preview

Coordinates	4075192.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H29 Cl2 Cr N P2
Calculated formula	C28 H29 Cl2 Cr N P2
SMILES	[Cr]12(Cl)(Cl)[P](CC[NH]1CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
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	13.181 ± 0.004 Å
b	17.03 ± 0.005 Å
c	24.82 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	5571 ± 3 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1185
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.1366
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	4075192.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075192.cif
49111	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075192, 4075193, 4075194 via cif-deposit CGI script.	4075192.cif