Information card for entry 4070214

Structure parameters

• Formula: C44 H42 B Cl N4 O2 P2 Ru
• Calculated formula: C44 H42 B Cl N4 O2 P2 Ru
• SMILES: [Ru]12(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[O](C)[B](OC)(n3[n]1ccc3)n1[n]2ccc1
• Title of publication: Boron Functionalization of Bis(pyrazolyl)borate Ligands: Molecular Structures of [RuX(PPh3)2{(MeO)2B(pz)2}] (X = H, Cl; pz = pyrazol-1-yl)
• Authors of publication: Abernethy, Robyn J.; Hill, Anthony F.; Smith, Matthew K.; Willis, Anthony C.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 21
• Pages of publication: 6152
• a: 11.6203 ± 0.0001 Å
• b: 18.8798 ± 0.0003 Å
• c: 18.8667 ± 0.0002 Å
• α: 90°
• β: 97.8885 ± 0.0007°
• γ: 90°
• Cell volume: 4099.98 ± 0.09 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 8
• 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: 0.0288
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for all reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0274
• Weighted residual factors for all reflections included in the refinement: 0.0274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No