Information card for entry 7053872

Structure parameters

• Formula: C52 H49 Cl N2 P2 Ru
• Calculated formula: C52 H49 Cl N2 P2 Ru
• SMILES: c12n(cc[n+]1c1c(cc(cc1C[Ru]1(c3ccccc3C[P]21c1ccccc1)(Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1)C)C)c1c(cc(cc1C)C)C
• Title of publication: Reactivity study of low-coordinate phosphaalkene IMesPPh with Grubbs first-generation ruthenium benzylidene complexes
• Authors of publication: Larocque, Timothy G.; Lavoie, Gino G.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 2
• Pages of publication: 499
• a: 11.796 ± 0.003 Å
• b: 18.979 ± 0.005 Å
• c: 20.473 ± 0.005 Å
• α: 90°
• β: 99.625 ± 0.007°
• γ: 90°
• Cell volume: 4519 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0506
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No