Crystallography Open Database

Information card for entry 4088458

Preview

Coordinates	4088458.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H37 Cl N2 Ru S
Calculated formula	C31 H37 Cl N2 Ru S
SMILES	[Ru]123456(Sc7c([c]81[c]2([cH]3[c]4([cH]5[c]68C)C)C)cccc7c1c(cc(cc1C)C)C)(Cl)=C1N(C(=C(N1C)C)C)C
Title of publication	An Air-Stable Dimeric Ru‒S Complex with an NHC as Ancillary Ligand for Cooperative Si‒H Bond Activation
Authors of publication	Bähr, Susanne; Simonneau, Antoine; Irran, Elisabeth; Oestreich, Martin
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	7
Pages of publication	925
a	7.49867 ± 0.00019 Å
b	23.3134 ± 0.0005 Å
c	16.1586 ± 0.0004 Å
α	90°
β	93.545 ± 0.002°
γ	90°
Cell volume	2819.43 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0756
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.1073
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237588 (current)	2019-11-24	cif/ Adding structures of 4088457, 4088458 via cif-deposit CGI script.	4088458.cif