Information card for entry 4037259

Structure parameters

• Common name: MilesCrComplexH
• Formula: C20 H14 Cr O3
• Calculated formula: C20 H14 Cr O3
• SMILES: [Cr]12345(C#[O])([cH]6[cH]1[cH]2[cH]3[cH]4[c]56c1c2c(cccc2C)ccc1)(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: 12.083 ± 0.0008 Å
• b: 13.9337 ± 0.0009 Å
• c: 9.7612 ± 0.0007 Å
• α: 90°
• β: 101.046 ± 0.001°
• γ: 90°
• Cell volume: 1612.96 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.032
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No