Information card for entry 2220074

Structure parameters

• Chemical name: (η^5^-Pentamethylcyclopentadienyl)(η^6^-<i>p</i>- toluenesulfonamide)ruthenium(II) tetraphenylborate
• Formula: C41 H44 B N O2 Ru S
• Calculated formula: C41 H44 B N O2 Ru S
• SMILES: [Ru]123456789([c]%10([c]4([c]3([c]2([c]1%10C)C)C)C)C)[c]1([cH]9[cH]8[c]7([cH]6[cH]51)C)S(=O)(=O)N.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: (η^5^-Pentamethylcyclopentadienyl)(η^6^-<i>p</i>-toluenesulfonamide)ruthenium(II) tetraphenylborate
• Authors of publication: Loughrey, Bradley T.; Williams, Michael L.; Poulsen, Sally-Ann; Healy, Peter C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: m1568
• a: 12.2254 ± 0.0002 Å
• b: 13.4685 ± 0.0002 Å
• c: 22.9204 ± 0.0005 Å
• α: 90°
• β: 104 ± 0.002°
• γ: 90°
• Cell volume: 3661.92 ± 0.12 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 7
• 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: 0.058
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes