Information card for entry 4037262

Structure parameters

• Common name: MilesCrComplexF
• Formula: C20 H13 Cr F O3
• Calculated formula: C20 H13 Cr F O3
• SMILES: [Cr]12345(C#[O])(C#[O])([cH]6[cH]1[c]2([cH]3[cH]4[c]56c1c2c(ccc1)cccc2C)F)C#[O]
• 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: 9.5858 ± 0.0007 Å
• b: 13.9734 ± 0.001 Å
• c: 12.3111 ± 0.0009 Å
• α: 90°
• β: 105.275 ± 0.001°
• γ: 90°
• Cell volume: 1590.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No