Information card for entry 4064132

Structure parameters

• Formula: C19 H24 B Cl N6 Ru
• Calculated formula: C19 H24 B Cl N6 Ru
• SMILES: [Ru]123456(Cl)([n]7n([BH](n8[n]2ccc8)n2nccc2)ccc7)[c]2([cH]3[cH]6[c]1([cH]5[cH]42)C)C(C)C
• 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: 7.8295 ± 0.0003 Å
• b: 15.47 ± 0.0006 Å
• c: 17.3123 ± 0.0007 Å
• α: 90°
• β: 100.905 ± 0.001°
• γ: 90°
• Cell volume: 2059.04 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.042
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No