Information card for entry 1513016

Structure parameters

• Formula: C54 H45 Cl4 N O3 P2 Ru S
• Calculated formula: C54 H45 Cl4 N O3 P2 Ru S
• SMILES: [Ru]12(Sc3ccccc3[N]1=Cc1c2cc(cc1)C(=O)OC)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].ClCCl.ClCCl
• 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: 13.0091 ± 0.0011 Å
• b: 13.9293 ± 0.0012 Å
• c: 26.838 ± 0.002 Å
• α: 90°
• β: 91.268 ± 0.002°
• γ: 90°
• Cell volume: 4862.1 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.0548
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No