Information card for entry 4075528

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 ų
• 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 Fobs: No