Information card for entry 7002095

Structure parameters

• Formula: C51 H52 N2 O2 P2 Ru
• Calculated formula: C51 H52 N2 O2 P2 Ru
• SMILES: [RuH]12([P](c3cccc4c3Oc3c(C4(C)C)cccc3[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])=C1N(C(=C(N1C(C)C2)C)C)C(C)C
• Title of publication: [Ru(NHC)(xantphos)(CO)H2] complexes: intramolecular C‒H activation and applications in C‒C bond formation
• Authors of publication: Ledger, Araminta E. W.; Mahon, Mary F.; Whittlesey, Michael K.; Williams, Jonathan M. J.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 35
• Pages of publication: 6941
• a: 12.291 ± 0.0003 Å
• b: 13.477 ± 0.0003 Å
• c: 13.793 ± 0.0003 Å
• α: 86.559 ± 0.001°
• β: 89.898 ± 0.002°
• γ: 71.091 ± 0.001°
• Cell volume: 2157.18 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0541
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No