Information card for entry 4306321

Structure parameters

• Chemical name: [(ν^5^-pentamethylcyclopentadienyl)(ν^6^-butyrophenone)] ruthenium(II) tetraphenylborate
• Formula: C44 H47 B O Ru
• Calculated formula: C44 H47 B O Ru
• SMILES: [Ru]123456789([c]%10([c]4([c]3([c]2([c]1%10C)C)C)C)C)[c]1([cH]9[cH]8[cH]7[cH]6[cH]51)C(=O)CCC.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Selective Cytotoxic Ru(II) Arene Cp* Complex Salts [R-PhRuCp*]+X- for X = BF4-, PF6-, and BPh4-
• Authors of publication: Bradley T. Loughrey; Peter C. Healy; Peter G. Parsons; Michael L. Williams
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 8589 - 8591
• a: 19.0039 ± 0.0004 Å
• b: 16.5361 ± 0.0003 Å
• c: 22.5153 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7075.4 ± 0.2 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No