Crystallography Open Database

Information card for entry 4110697

Preview

Coordinates	4110697.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H34 Cl2 N2 Ru
Calculated formula	C30 H34 Cl2 N2 Ru
SMILES	[Ru]12(Cl)(Cl)(=C3N(CCN3c3c(cc(cc3C)C)C)c3c(cc(cc3C)C)C)=Cc3ccccc3[CH]1=[CH2]2
Title of publication	Model Compounds of Ruthenium-Alkene Intermediates in Olefin Metathesis Reactions
Authors of publication	Donde R. Anderson; Daniel D. Hickstein; Daniel J. O'Leary; Robert H. Grubbs
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	8386 - 8387
a	16.442 ± 0.001 Å
b	16.5926 ± 0.001 Å
c	22.4396 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	6121.9 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1032
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.0656
Weighted residual factors for all reflections included in the refinement	0.068
Goodness-of-fit parameter for all reflections included in the refinement	1.507
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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