Information card for entry 4037263

Structure parameters

• Common name: BillMIlesDMAcomplexCr
• Formula: C22 H19 Cr N O3
• Calculated formula: C22 H19 Cr N O3
• SMILES: [Cr]12345([cH]6[c]1([cH]2[cH]3[c]4([cH]56)c1cccc2c1c(ccc2)C)N(C)C)(C#[O])(C#[O])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: 9.278 ± 0.005 Å
• b: 18.516 ± 0.009 Å
• c: 13.957 ± 0.007 Å
• α: 90°
• β: 129.035 ± 0.004°
• γ: 90°
• Cell volume: 1862.4 ± 1.6 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: 0.1131
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1683
• Weighted residual factors for all reflections included in the refinement: 0.1968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No