Information card for entry 4037265

Structure parameters

• Common name: BillMilesMnComplex
• Formula: C22 H18 B Cl2 F4 Mn O3
• Calculated formula: C22 H18 B Cl2 F4 Mn O3
• SMILES: [Mn]12345(C#[O])([cH]6[c]1([cH]2[cH]3[c]4([cH]56)C)c1cccc2cccc(c12)C)(C#[O])C#[O].[B](F)(F)(F)[F-].ClCCl
• 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: 11.6844 ± 0.0007 Å
• b: 10.6519 ± 0.0006 Å
• c: 17.8894 ± 0.0011 Å
• α: 90°
• β: 98.021 ± 0.001°
• γ: 90°
• Cell volume: 2204.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0416
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No