Information card for entry 4128402

Structure parameters

• Formula: C34 H31 Co I2 O3
• Calculated formula: C34 H31 Co I2 O3
• SMILES: I[Co]1234(I)([c]5([cH]1[c]12[c]3([cH]45)Cc2c(c3c(C1)c(OC)cc1ccccc31)c1ccccc1cc2OC)C(C)(C)C)C#[O]
• Title of publication: Chiral Cyclopentadienyl Cobalt(III) Complexes Enable Highly Enantioselective 3d-Metal-Catalyzed C-H Functionalizations.
• Authors of publication: Ozols, Kristers; Jang, Yun-Suk; Cramer, Nicolai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 14
• Pages of publication: 5675 - 5680
• a: 9.9249 ± 0.0002 Å
• b: 12.0314 ± 0.0003 Å
• c: 25.6817 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3066.66 ± 0.12 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No