Information card for entry 4070217

Structure parameters

• Formula: C33 H31 B2 F2 N10 P Ru
• Calculated formula: C33 H31 B2 F2 N10 P Ru
• SMILES: [Ru]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)([n]4n([BH](n5[n]1ccc5)n1[n]2ccc1)ccc4)[n]1n([B](F)(F)n2[n]3ccc2)ccc1
• Title of publication: Unusual Reactivity of the Bis(pyrazolyl)borate Chelate: B−H for B−X (X = F, Cl, OH) Substitution in Complexes of Ruthenium
• Authors of publication: Page, Michael J.; Messerle, Barbara A.; Wagler, Jörg
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 21
• Pages of publication: 6145
• a: 9.8128 ± 0.0001 Å
• b: 13.9284 ± 0.0002 Å
• c: 23.6567 ± 0.0003 Å
• α: 90°
• β: 92.482 ± 0.001°
• γ: 90°
• Cell volume: 3230.28 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0566
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No