Information card for entry 7053871

Structure parameters

• Formula: C53 H52 Cl4 N2 P2 Ru
• Calculated formula: C53 H52 Cl4 N2 P2 Ru
• SMILES: C1(N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[P](c1ccccc1)[Ru](=Cc1ccccc1)(Cl)(Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• 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: 39.366 ± 0.004 Å
• b: 10.3992 ± 0.0011 Å
• c: 24.505 ± 0.003 Å
• α: 90°
• β: 104.747 ± 0.002°
• γ: 90°
• Cell volume: 9701.3 ± 1.9 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No