Information card for entry 4083345

Structure parameters

• Formula: C60 H82 Cl3 F6 N12 O2 P Ru2
• Calculated formula: C60 H82 Cl3 F6 N12 O2 P Ru2
• SMILES: [Ru]12(Cl)([Cl][Ru]34(Cl)(Nc5c(N6C=3N(C=C6)CCCC)cccc5)[NH2]c3c(N5C=4N(C=C5)CCCC)cccc3)(Nc3c(N4C=1N(C=C4)CCCC)cccc3)[NH2]c1c(N3C=2N(C=C3)CCCC)cccc1.[P](F)(F)(F)(F)(F)[F-].O1CCCC1.O1CCCC1
• Title of publication: Charge-Delocalized κ2C,N-NHC-Amine Complexes of Rhodium, Iridium, and Ruthenium
• Authors of publication: Jansen, Eveline; Lutz, Martin; Bruin, Bas de; Elsevier, Cornelis J.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 11
• Pages of publication: 2853
• a: 14.6524 ± 0.0003 Å
• b: 15.6351 ± 0.0002 Å
• c: 15.7371 ± 0.0002 Å
• α: 72.473 ± 0.001°
• β: 76.223 ± 0.001°
• γ: 69.686 ± 0.001°
• Cell volume: 3187.87 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No