Information card for entry 4082965

Structure parameters

• Formula: C50 H44 B Cl2 N2 P3 Ru
• Calculated formula: C50 H44 B Cl2 N2 P3 Ru
• SMILES: [RuH]12(Cl)(Cl)([P](CN3B2N(C[P]1(c1ccccc1)c1ccccc1)c1c3cccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Arrested B‒H Activation en Route to Installation of a PBP Pincer Ligand on Ruthenium and Osmium
• Authors of publication: Hill, Anthony F.; McQueen, Caitlin M. A.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 8
• Pages of publication: 1977
• a: 12.4171 ± 0.0008 Å
• b: 20.398 ± 0.0015 Å
• c: 18.7584 ± 0.0013 Å
• α: 90°
• β: 91.922 ± 0.004°
• γ: 90°
• Cell volume: 4748.5 ± 0.6 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.1568
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections: 0.1807
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No