Crystallography Open Database

Information card for entry 4113851

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Coordinates	4113851.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H48 F3 N O3 P2 Ru S4 W
Calculated formula	C49 H48 F3 N O3 P2 Ru S4 W
SMILES	[W]1234567([Ru](S1)(S2)(S3)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[N]#CC)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Heterolytic Cleavage of Dihydrogen Promoted by Sulfido-Bridged Tungsten-Ruthenium Dinuclear Complexes
Authors of publication	Yasuhiro Ohki; Nobuo Matsuura; Tadashi Marumoto; Hiroyuki Kawaguchi; Kazuyuki Tatsumi
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	7978 - 7988
a	12.567 ± 0.0006 Å
b	13.764 ± 0.001 Å
c	14.728 ± 0.001 Å
α	77.6218 ± 0.0006°
β	77.0646 ± 0.0005°
γ	82.866 ± 0.001°
Cell volume	2417.4 ± 0.3 Å³
Cell temperature	273.2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for all reflections included in the refinement	0.0508
Goodness-of-fit parameter for all reflections included in the refinement	1.907
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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