Information card for entry 7002096

Structure parameters

• Formula: C55 H58 N2 O2 P2 Ru
• Calculated formula: C55 H58 N2 O2 P2 Ru
• SMILES: [RuH2]1([P](c2c3Oc4c(C(c3ccc2)(C)C)cccc4[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])=C1N(C=CN1C1CCCCC1)C1CCCCC1
• 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: 10.827 ± 0.0001 Å
• b: 11.657 ± 0.0002 Å
• c: 20.778 ± 0.0004 Å
• α: 81.022 ± 0.001°
• β: 85.197 ± 0.001°
• γ: 65.431 ± 0.001°
• Cell volume: 2355.23 ± 0.07 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: 0.0878
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No