Information card for entry 2220572

Structure parameters

• Chemical name: Dimethyl 7a-carbonyl-2-methoxy-7a,7a-bis(triphenylphosphino)-7a-ruthena-1- benzofuran-4,7-dicarboxylate
• Formula: C49 H42 O7 P2 Ru
• Calculated formula: C49 H42 O7 P2 Ru
• SMILES: [Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([O]=C(C=C2C(=CC=C1C(=O)OC)C(=O)OC)OC)C#[O]
• Title of publication: Dimethyl 7a-carbonyl-2-methoxy-7a,7a-bis(triphenylphosphino)-7a-ruthena-1-benzofuran-4,7-dicarboxylate
• Authors of publication: Clark, George R.; Roper, Warren R.; Tonei, Deborah M.; Wright, L. James
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: m52
• a: 12.1102 ± 0.0005 Å
• b: 13.2229 ± 0.0005 Å
• c: 13.4273 ± 0.0005 Å
• α: 97.746 ± 0.001°
• β: 102.616 ± 0.001°
• γ: 93.333 ± 0.001°
• Cell volume: 2070.54 ± 0.14 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes