Information card for entry 1513013

Structure parameters

• Formula: C51 H40 Cl2 N2 O3 P2 Ru
• Calculated formula: C51 H40 Cl2 N2 O3 P2 Ru
• SMILES: [Ru]1(Cl)([n]2cc(Cl)ccc2N=C1c1ccc(cc1)C(=O)OC)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O]
• 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: 11.9613 ± 0.0015 Å
• b: 29.818 ± 0.004 Å
• c: 13.3927 ± 0.0015 Å
• α: 90°
• β: 114.918 ± 0.004°
• γ: 90°
• Cell volume: 4332 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.296
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No