Information card for entry 4128400

Structure parameters

• Formula: C30 H23 Co I2 O3
• Calculated formula: C30 H23 Co I2 O3
• SMILES: I[Co]1234(C#[O])(I)[c]56[cH]4[cH]3[cH]2[c]15Cc1c(c2c(C6)c(OC)cc3ccccc23)c2ccccc2cc1OC
• 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: 14.8651 ± 0.0005 Å
• b: 7.3449 ± 0.0003 Å
• c: 15.0607 ± 0.0006 Å
• α: 90°
• β: 98.255 ± 0.004°
• γ: 90°
• Cell volume: 1627.33 ± 0.11 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No