Information card for entry 1544221

Structure parameters

• Chemical name: PyrCu(II)-nitrophenoxide
• Formula: C57 H87 Cu N5 O6
• Calculated formula: C57 H87 Cu N5 O6
• SMILES: [Cu]12(Oc3ccc(N(=O)=O)cc3)N(c3c(C(C)C)cccc3C(C)C)C(=O)c3[n]1c(ccc3)C(=O)N2c1c(C(C)C)cccc1C(C)C.O(CC)CC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Reactivity of the copper(iii)-hydroxide unit with phenols
• Authors of publication: Dhar, Debanjan; Yee, Gereon M.; Markle, Todd F.; Mayer, James M.; Tolman, William B.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 1075
• a: 12.6607 ± 0.0006 Å
• b: 15.4354 ± 0.0007 Å
• c: 16.1838 ± 0.0009 Å
• α: 101.482 ± 0.003°
• β: 112.975 ± 0.002°
• γ: 93.732 ± 0.002°
• Cell volume: 2817.6 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No