Crystallography Open Database

Information card for entry 4060500

Preview

Coordinates	4060500.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H74 Cl8 P2 Ru2
Calculated formula	C50 H60 Cl8 P2 Ru2
SMILES	[P]([Ru]12345([cH]6[c]3([cH]4[cH]5[c]1(C)[cH]26)C(C)C)(Cl)Cl)(c1ccccc1)(c1ccccc1)CCCC[P]([Ru]12345([c]6(C)[cH]1[cH]2[c]3([cH]4[cH]56)C(C)C)(Cl)Cl)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl
Title of publication	Ruthenium Complexes of Six-Electron-Donor NUPHOS-Type Diphosphines: Highly Selective Catalysts for the Hydrocarboxylation of Terminal Alkynes
Authors of publication	Doherty, Simon; Knight, Julian G.; Rath, Rakesh K.; Clegg, William; Harrington, Ross W.; Newman, Colin R.; Campbell, Robert; Amin, Hiren
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	11
Pages of publication	2633 - 2644
a	10.4797 ± 0.0005 Å
b	11.8099 ± 0.0014 Å
c	13.5696 ± 0.0012 Å
α	92.326 ± 0.009°
β	108.03 ± 0.005°
γ	112.768 ± 0.008°
Cell volume	1447.7 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0611
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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