Information card for entry 4032745

Structure parameters

• Formula: C68 H98 Cu2 F12 N8 O P2
• Calculated formula: C68 H98 Cu2 F12 N8 O P2
• Title of publication: Decoding the Mechanism of Intramolecular Cu-Directed Hydroxylation of sp(3) C-H Bonds.
• Authors of publication: Trammell, Rachel; See, Yi Yang; Herrmann, Aaron T.; Xie, Nan; Díaz, Daniel E; Siegler, Maxime A.; Baran, Phil S.; Garcia-Bosch, Isaac
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 15
• Pages of publication: 7887 - 7904
• a: 16.6953 ± 0.0002 Å
• b: 9.71833 ± 0.00014 Å
• c: 24.2042 ± 0.0004 Å
• α: 90°
• β: 107.522 ± 0.0015°
• γ: 90°
• Cell volume: 3744.93 ± 0.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No