Crystallography Open Database

Information card for entry 4132193

Preview

Coordinates	4132193.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cy2Ppyrr
Formula	C44 H58 Cl2 N3 P Ru
Calculated formula	C44 H58 Cl2 N3 P Ru
SMILES	[Ru](Cl)(Cl)([P](n1cccc1)(C1CCCCC1)C1CCCCC1)(=C1N(CCN1c1c(C)cc(cc1C)C)c1c(C)cc(cc1C)C)=Cc1ccccc1
Title of publication	Disentangling Ligand Effects on Metathesis Catalyst Activity: Experimental and Computational Studies of Ruthenium-Aminophosphine Complexes.
Authors of publication	Chu, Crystal K.; Lin, Tzu-Pin; Shao, Huiling; Liberman-Martin, Allegra L; Liu, Peng; Grubbs, Robert H.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	16
Pages of publication	5634 - 5643
a	12.1351 ± 0.0009 Å
b	14.8021 ± 0.001 Å
c	22.944 ± 0.002 Å
α	90°
β	98.642 ± 0.003°
γ	90°
Cell volume	4074.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1239
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1426
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
242219 (current)	2019-11-26	cif/ Adding structures of 4132193 via cif-deposit CGI script.	4132193.cif