Information card for entry 4134371

Structure parameters

• Formula: C62 H84 Cl Co N4 O20 S
• Calculated formula: C62 H84 Cl Co N4 O20 S
• SMILES: C1(CC(C1)S(=O)(=O)c1ccccc1)[Co]123[N]4=C5C(=C6[C@](C)(CCC(=O)OC)[C@H]([C@H]([C@]7([C@]([C@@H](C(C(=C8[C@@]([C@@H](C(C=C4C([C@@H]5CCC(=O)OC)(C)C)=[N]18)CCC(=O)OC)(C)CC(=O)OC)C)=[N]27)CCC(=O)OC)(CC(=O)OC)C)C)N36)CC(=O)OC)C.[O-]Cl(=O)(=O)=O
• Title of publication: Polarity-Reversal Strategy for Functionalization of Electrophilic Strained Molecules via Light-Driven Cobalt Catalysis.
• Authors of publication: Ociepa, Micha; Wierzba, Aleksandra J.; Turkowska, Joanna; Gryko, Dorota
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 9.5732 ± 0.0002 Å
• b: 12.8414 ± 0.0003 Å
• c: 13.5828 ± 0.0002 Å
• α: 95.53 ± 0.002°
• β: 105.779 ± 0.002°
• γ: 100.114 ± 0.002°
• Cell volume: 1563.48 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0734
• 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