Information card for entry 4072302

Structure parameters

• Formula: C33 H45 N P2 Ru
• Calculated formula: C33 H45 N P2 Ru
• SMILES: [Ru]12345([P]([C-]6C(=Cc7c6cccc7)[PH]1c1ccccc1)(C(C)C)C(C)C)([c]1([c]4([c]5([c]3([c]21C)C)C)C)C)=CNC
• Title of publication: Indenyl Hemilability: Unveiling a Masked (η5-C5Me5)Ru(κ2-P,Carbene) Zwitterion Via Facile and Reversible Ru−C(sp3) Bond Cleavage
• Authors of publication: Rankin, Matthew A.; Schatte, Gabriele; McDonald, Robert; Stradiotto, Mark
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 23
• Pages of publication: 6286
• a: 8.815 ± 0.0004 Å
• b: 10.673 ± 0.0004 Å
• c: 18.027 ± 0.0008 Å
• α: 76.406 ± 0.002°
• β: 75.879 ± 0.003°
• γ: 69.245 ± 0.002°
• Cell volume: 1517.25 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No