Information card for entry 4065329

Structure parameters

• Formula: C75 H76 B Cl N O P3 Ru
• Calculated formula: C75 H76 B Cl N O P3 Ru
• SMILES: CC(=O)C.[Ru]1234(Cl)([P](c5ccccc5)(c5ccccc5)CC[C]2(CC[P]1(c1ccccc1)c1ccccc1)=[CH]3C[P]4(c1ccccc1)c1ccccc1)C#[N]C(C)(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Ruthenium Complexes of CP3: A New Carbon-Centered Polydentate Podand Ligand
• Authors of publication: Allen, Olivia R.; Field, Leslie D.; Magill, Alison M.; Vuong, Khuong Q.; Bhadbhade, Mohan M.; Dalgarno, Scott J.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 23
• Pages of publication: 6433
• a: 13.7351 ± 0.0012 Å
• b: 15.1183 ± 0.0006 Å
• c: 17.0756 ± 0.0007 Å
• α: 115.483 ± 0.002°
• β: 99.362 ± 0.003°
• γ: 90.794 ± 0.002°
• Cell volume: 3144.2 ± 0.3 ų
• Cell temperature: 155 ± 2 K
• Ambient diffraction temperature: 155 ± 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: 0.0437
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No