Information card for entry 1513014

Structure parameters

• Formula: C54 H47 N O5 P2 Ru
• Calculated formula: C54 H47 N O5 P2 Ru
• SMILES: [Ru]12([N](c3c(O1)cccc3)=Cc1c2cc(cc1)C(=O)OC)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].OCC
• 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: 11.9458 ± 0.0005 Å
• b: 12.9001 ± 0.0006 Å
• c: 17.0701 ± 0.0008 Å
• α: 71.556 ± 0.002°
• β: 72.86 ± 0.002°
• γ: 63.978 ± 0.002°
• Cell volume: 2204.62 ± 0.18 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: 0.065
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No