Crystallography Open Database

Information card for entry 4078974

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Coordinates	4078974.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H36 Cl2 N2 P2 Ru
Calculated formula	C38 H36 Cl2 N2 P2 Ru
SMILES	[Ru]12(Cl)(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[P](c3ccccc3)(CC[NH]1Cc1[n]2cccc1)c1ccccc1
Title of publication	Acceptorless Dehydrogenative Coupling of Ethanol and Hydrogenation of Esters and Imines
Authors of publication	Spasyuk, Denis; Gusev, Dmitry G.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	15
Pages of publication	5239
a	10.5195 ± 0.0003 Å
b	13.2513 ± 0.0003 Å
c	16.3644 ± 0.0004 Å
α	68.972 ± 0.001°
β	88.622 ± 0.001°
γ	67.031 ± 0.001°
Cell volume	1942.49 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 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	0.0299
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0765
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	0.975
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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