Information card for entry 4037266

Structure parameters

• Common name: BillRuComp (DCM/ether)
• Formula: C23 H21 F6 P Ru
• Calculated formula: C23 H21 F6 P Ru
• SMILES: [Ru]123456789([cH]%10[cH]1[cH]2[cH]3[cH]4%10)[cH]1[cH]5[c]6([cH]7[cH]8[c]91c1cccc2cccc(C)c12)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Through-Space Shielding Effects of Metal-Complexed Phenyl Rings.
• Authors of publication: Miles, William H.; Robinson, Michael J.; Lessard, Samantha G.; Thamattoor, Dasan M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 10791 - 10801
• a: 14.167 ± 0.0009 Å
• b: 14.7098 ± 0.0009 Å
• c: 19.8422 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4135 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0682
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No