Crystallography Open Database

Information card for entry 4074213

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Coordinates	4074213.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H41 Cl N2 P2 Ru
Calculated formula	C29 H41 Cl N2 P2 Ru
SMILES	[Ru]12([P](n3cccc3C=2c2cccn2[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)(Cl)C(=C)c1ccccc1
Title of publication	Double C−H Activation Results in Ruthenium Complexes of a Neutral PCP Ligand with a Central Carbene Moiety
Authors of publication	Weng, Wei; Parkin, Sean; Ozerov, Oleg V.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	22
Pages of publication	5345
a	10.0921 ± 0.0002 Å
b	17.0645 ± 0.0003 Å
c	33.8558 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	5830.53 ± 0.19 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 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	0.0851
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.1137
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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