Information card for entry 4068397

Structure parameters

• Formula: C45 H39 B Cl2 N6 P2 Ru
• Calculated formula: C45 H39 B Cl2 N6 P2 Ru
• SMILES: [Ru]12(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3n(ccc3)[B](Cl)(n3[n]1ccc3)n1[n]2ccc1
• Title of publication: Chlorination of Boron on a Ruthenium-Coordinated Hydridotris(pyrazolyl)borate (Tp) Ligand: A Caveat for the Use of TpRu(PPh3)2Cl
• Authors of publication: Foley, Nicholas A.; Abernethy, Robyn J.; Gunnoe, T. Brent; Hill, Anthony F.; Boyle, Paul D.; Sabat, Michal
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 1
• Pages of publication: 374
• a: 10.2969 ± 0.0001 Å
• b: 23.6386 ± 0.0002 Å
• c: 16.8964 ± 0.0001 Å
• α: 90°
• β: 90.705 ± 0.001°
• γ: 90°
• Cell volume: 4112.35 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No