Information card for entry 4064131

Structure parameters

• Formula: C28 H30 B Cl N4 Ru
• Calculated formula: C28 H30 B Cl N4 Ru
• SMILES: [Ru]123456(Cl)([cH]7[c]3([cH]1[cH]5[c]2([cH]47)C)C(C)C)[n]1n([B](n2[n]6ccc2)(c2ccccc2)c2ccccc2)ccc1
• Title of publication: Coordination Chemistry of the (η6-p-Cymene)ruthenium(II) Fragment with Bis-, Tris-, and Tetrakis(pyrazol-1-yl)borate Ligands: Synthesis, Structural, Electrochemical, and Catalytic Diastereoselective Nitroaldol Reaction Studies
• Authors of publication: Pettinari, Claudio; Marchetti, Fabio; Cerquetella, Adele; Pettinari, Riccardo; Monari, Magda; Mac Leod, Tatiana C. O.; Martins, Luísa M. D. R. S.; Pombeiro, Armando J. L.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 6
• Pages of publication: 1616
• a: 12.3938 ± 0.0007 Å
• b: 18.4376 ± 0.001 Å
• c: 22.1958 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5072 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0442
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No