Crystallography Open Database

Information card for entry 4075528

Preview

Coordinates	4075528.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[RuCp(IPri)(CH3CN)2]PF6.CH3CN
Formula	C38 H50 F6 N5 P Ru
Calculated formula	C38 H50 F6 N5 P Ru
SMILES	[Ru]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)([N]#CC)[N]#CC.[P](F)(F)(F)(F)(F)[F-].N#CC
Title of publication	Formation of a Half-Sandwich Triscarbene Ruthenium Complex: Oxidative Coupling of 2,7-Nonadiyne Mediated by [RuCp(IPri)(CH3CN)2]+(IPri= 1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)
Authors of publication	Becker, Eva; Stingl, Verena; Mereiter, Kurt; Kirchner, Karl
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	17
Pages of publication	4166
a	11.714 ± 0.0006 Å
b	13.5611 ± 0.0007 Å
c	25.5245 ± 0.0012 Å
α	90°
β	97.55 ± 0.001°
γ	90°
Cell volume	4019.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0376
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.0902
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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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