Information card for entry 4071761

Structure parameters

• Formula: C42.5 H52 Cl8 N3 P Ru
• Calculated formula: C42.5 H46 Cl8 N3 P Ru
• SMILES: C(#[N]c1ccc(cc1)Cl)[Ru](C#[N]c1ccc(cc1)Cl)(C#[N]c1ccc(cc1)Cl)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(Cl)Cl.C(Cl)(Cl)Cl.CCCCC
• Title of publication: Isocyanide-Promoted Ylidene Transfer to Phosphorus: Rearrangement in the First-Generation Grubbs Complex
• Authors of publication: Galan, Brandon R.; Pitak, Mateusz; Keister, Jerome B.; Diver, Steven T.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 15
• Pages of publication: 3630
• a: 11.2488 ± 0.0002 Å
• b: 15.0628 ± 0.0002 Å
• c: 15.3236 ± 0.0002 Å
• α: 66.061 ± 0.001°
• β: 78.15 ± 0.001°
• γ: 89.338 ± 0.001°
• Cell volume: 2315 ± 0.06 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No