Crystallography Open Database

Information card for entry 4081650

Preview

Coordinates	4081650.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H58 Cl F5 N4 O3 Ru S
Calculated formula	C48 H58 Cl F5 N4 O3 Ru S
SMILES	[Ru](Cl)(Sc1c(F)c(F)c(F)c(F)c1F)(=C1N(C=CN1CCOC)CCOC)(=CCc1ccccc1)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.O1CCCC1
Title of publication	A New Route to Ruthenium Thiolate Alkylidene Complexes
Authors of publication	Dahcheh, Fatme; Stephan, Douglas W.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	19
Pages of publication	5253
a	20.652 ± 0.0007 Å
b	21.0587 ± 0.0007 Å
c	21.6212 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	9403.2 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
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	0.1092
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.1116
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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