Information card for entry 4084743

Structure parameters

• Formula: C45 H40 Cl N4 O3 P Ru
• Calculated formula: C45 H40 Cl N4 O3 P Ru
• SMILES: C12C(=O)O[Ru](=C=C=C3c4c(cccc4)c4c3cccc4)(Cl)([n]3c(C)cc(C)n13)([n]1c(C)cc(C)n21)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O
• Title of publication: Carbon-Rich Ruthenium Allenylidene Complexes Bearing Heteroscorpionate Ligands
• Authors of publication: Strinitz, Frank; Tucher, Johannes; Januszewski, Johanna A.; Waterloo, Andreas R.; Stegner, Philipp; Förtsch, Sebastian; Hübner, Eike; Tykwinski, Rik R.; Burzlaff, Nicolai
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5129
• a: 15.534 ± 0.003 Å
• b: 19.993 ± 0.004 Å
• c: 24.814 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7707 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No