Information card for entry 4084804

Structure parameters

• Common name: 1b in manuscript
• Formula: C33 H47 Cl2 N4 O P Ru
• Calculated formula: C33 H47 Cl2 N4 O P Ru
• SMILES: [Ru]1(Cl)(Cl)([P](n2c([n+](cc2)C)C1c1ccccc1)(C(C)(C)C)C(C)(C)C)([n]1ccccc1)[n]1ccccc1.O1CCCC1
• Title of publication: Unexpected Reactivity Patterns of Ruthenium Alkylidenes with N-Phosphino-Functionalized N-Heterocyclic Carbene Ligands (NHCPs)
• Authors of publication: Brown, Christopher C.; Plessow, Philipp N.; Rominger, Frank; Limbach, Michael; Hofmann, Peter
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 23
• Pages of publication: 6754
• a: 14.2635 ± 0.0012 Å
• b: 14.879 ± 0.0012 Å
• c: 16.2613 ± 0.0013 Å
• α: 90°
• β: 101.753 ± 0.002°
• γ: 90°
• Cell volume: 3378.7 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.0452
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No