Information card for entry 4070215

Structure parameters

• Formula: C35 H59 B Cl N4 O3 P2 Ru
• Calculated formula: C35 H59 B Cl N4 O3 P2 Ru
• SMILES: [Ru]123(Cl)([P](CC[P]1(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1)[O](C)[B](OC)(n1[n]2ccc1)n1[n]3ccc1.OC
• 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: 8.523 ± 0.0017 Å
• b: 39.545 ± 0.008 Å
• c: 12.128 ± 0.002 Å
• α: 90°
• β: 109.33 ± 0.03°
• γ: 90°
• Cell volume: 3857.2 ± 1.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.2111
• Weighted residual factors for all reflections included in the refinement: 0.2202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No