Information card for entry 4037260

Structure parameters

• Common name: BillMilesCrComplex
• Formula: C21 H16 Cr O3
• Calculated formula: C21 H16 Cr O3
• SMILES: [Cr]12345([cH]6[cH]1[c]2([cH]3[cH]4[c]56c1c2c(ccc1)cccc2C)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: 12.1879 ± 0.001 Å
• b: 12.2813 ± 0.001 Å
• c: 12.4334 ± 0.001 Å
• α: 74.124 ± 0.001°
• β: 73.675 ± 0.001°
• γ: 75.917 ± 0.001°
• Cell volume: 1689.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No