Information card for entry 4065330

Structure parameters

• Formula: C48 H52 N P3 Ru
• Calculated formula: C48 H52 N P3 Ru
• SMILES: C(#[N]C(C)(C)C)[RuH]123[P](CCC3(CC[P]1(c1ccccc1)c1ccccc1)CC[P]2(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: 10.974 ± 0.0004 Å
• b: 20.8634 ± 0.0008 Å
• c: 18.2687 ± 0.0007 Å
• α: 90°
• β: 91.704 ± 0.001°
• γ: 90°
• Cell volume: 4180.9 ± 0.3 ų
• Cell temperature: 152 ± 2 K
• Ambient diffraction temperature: 152 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No