Crystallography Open Database

Information card for entry 4075529

Preview

Coordinates	4075529.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[RuCp(IPri)(=C2(CH3)2C2(CH2)3)]PF6.CH2Cl2
Formula	C42 H55 Cl2 F6 N2 P Ru
Calculated formula	C42 H54.686 Cl2.12 F6 N2 P Ru
SMILES	[Ru]12345([cH]6[cH]1[cH]2[cH]3[cH]46)(=C(C)C1=C(CCC1)C=5C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
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	12.6022 ± 0.0006 Å
b	25.3077 ± 0.0012 Å
c	13.293 ± 0.0006 Å
α	90°
β	100.426 ± 0.001°
γ	90°
Cell volume	4169.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0339
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.0783
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

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