Information card for entry 4081382

Structure parameters

• Formula: C34 H39 N4 O4 P Ru
• Calculated formula: C34 H39 N4 O4 P Ru
• SMILES: [Ru]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)(OC(=O)O1)(C#[O])(=C1N(C(=C(N1C)C)C)C)=C1N(C(=C(N1C)C)C)C
• Title of publication: Synthesis and Small Molecule Reactivity oftrans-Dihydride Isomers of Ru(NHC)2(PPh3)2H2(NHC = N-Heterocyclic Carbene)
• Authors of publication: Davies, Caroline J. E.; Lowe, John P.; Mahon, Mary F.; Poulten, Rebecca C.; Whittlesey, Michael K.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 17
• Pages of publication: 4927
• a: 12.639 ± 0.0002 Å
• b: 18.5257 ± 0.0003 Å
• c: 14.3977 ± 0.0003 Å
• α: 90°
• β: 102.433 ± 0.001°
• γ: 90°
• Cell volume: 3292.11 ± 0.1 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: 0.0634
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No