Information card for entry 2228250

Structure parameters

• Chemical name: (η^5^-Pentamethylcyclopentadienyl)(η^6^-4-phenylbutan-2-one)ruthenium(II) tetraphenylborate
• Formula: C44 H47 B O Ru
• Calculated formula: C44 H47 B O Ru
• SMILES: [Ru]123456789([c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)C)[c]1([cH]5[cH]6[cH]7[cH]8[cH]91)CCC(=O)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: (η^5^-Pentamethylcyclopentadienyl)(η^6^-4-phenylbutan-2-one)ruthenium(II) tetraphenylborate
• Authors of publication: Loughrey, Bradley T.; Williams, Michael L.; Healy, Peter C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: m1564
• a: 13.1659 ± 0.0002 Å
• b: 19.7064 ± 0.0002 Å
• c: 14.372 ± 0.0002 Å
• α: 90°
• β: 92.378 ± 0.001°
• γ: 90°
• Cell volume: 3725.64 ± 0.09 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• 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: 0.0332
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes