Information card for entry 4032633

Structure parameters

• Formula: C52.56 H73.11 Cu F6 N4 O2.85 P
• Calculated formula: C52.556 H73.112 Cu F6 N4 O2.852 P
• 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: 12.91725 ± 0.0001 Å
• b: 17.87891 ± 0.00015 Å
• c: 22.3041 ± 0.0002 Å
• α: 90°
• β: 102.634 ± 0.0008°
• γ: 90°
• Cell volume: 5026.33 ± 0.07 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: 0.0379
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No