Information card for entry 1513012

Structure parameters

• Formula: C58 H46 N2 O3 P2 Ru
• Calculated formula: C58 H46 N2 O3 P2 Ru
• SMILES: [Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([N](c3cccc4cccc1c34)=Cc1c2cc(cc1)C(=O)OC)C#[O].N#CC
• Title of publication: A closer look at the formation of bicyclometalated and cyclometalated ruthenium carbonyl complexes
• Authors of publication: Soumik Mandal; Dipravath K. Seth; Parna Gupta
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 397
• Pages of publication: 10 - 20
• a: 10.1621 ± 0.0019 Å
• b: 21.344 ± 0.004 Å
• c: 22.796 ± 0.005 Å
• α: 102.307 ± 0.004°
• β: 96.644 ± 0.004°
• γ: 100.736 ± 0.004°
• Cell volume: 4683.7 ± 1.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1206
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No