Information card for entry 1521282

Structure parameters

• Formula: C51 H92 Cl3 Ir P2 Ru
• Calculated formula: C51 H92 Cl3 Ir P2 Ru
• SMILES: [Ir]123(Cl)(=C=[Ru](Cl)(Cl)([P](C4CCCCC4)(C4CCCCC4)C4CCCCC4)[P](C4CCCCC4)(C4CCCCC4)C4CCCCC4)[CH]4=[CH]1CC[CH]2=[CH]3CC4.CCCCCC
• Title of publication: Carbide complexes as π-acceptor ligands
• Authors of publication: Reinholdt, Anders; Vibenholt, Johan E.; Morsing, Thorbjørn J.; Schau-Magnussen, Magnus; Reeler, Nini E. A.; Bendix, Jesper
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 5815
• a: 10.9458 ± 0.0006 Å
• b: 15.8362 ± 0.0009 Å
• c: 16.7533 ± 0.001 Å
• α: 111.788 ± 0.002°
• β: 96.293 ± 0.002°
• γ: 99.958 ± 0.002°
• Cell volume: 2607.5 ± 0.3 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0409
• Weighted residual factors for all reflections included in the refinement: 0.0426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No