Crystallography Open Database

Information card for entry 4517351

Preview

Coordinates	4517351.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	trismesk
Formula	C32 H40 F12 N2 P2 Ru2 S6
Calculated formula	C32 H40 F12 N2 P2 Ru2 S6
SMILES	[cH]12[Ru]3456([N]#CC)([S](c7cc(cc(SC)c7)[S](C)[Ru]789%10([cH]%11[cH]%10[cH]9[cH]8[cH]7%11)([N]#CC)[S](c7cc(cc(SC)c7)[S]6C)C)C)[cH]([cH]5[cH]24)[cH]13.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Synthesis and Reactivity of Cyclopentadienyl Ruthenium(II) Complexes with Tris(alkylthio)benzenes: Transformation between Dinuclear and Sandwich-Type Complexes
Authors of publication	Fan, Rong; Sumitani, Ryo; Mochida, Tomoyuki
Journal of publication	ACS Omega
Year of publication	2020
a	8.2478 ± 0.0008 Å
b	16.2374 ± 0.0015 Å
c	15.405 ± 0.0015 Å
α	90°
β	99.669 ± 0.001°
γ	90°
Cell volume	2033.8 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	7
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	0.0251
Residual factor for significantly intense reflections	0.0225
Weighted residual factors for significantly intense reflections	0.0583
Weighted residual factors for all reflections included in the refinement	0.06
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
247218 (current)	2020-01-25	cif/ Adding structures of 4517351 via cif-deposit CGI script.	4517351.cif