Information card for entry 4124756

Structure parameters

• Formula: C39 H56 Cu N6 O7
• Calculated formula: C39 H56 Cu N6 O7
• SMILES: [Cu]12(N(C(=O)c3cccc([n]13)C(=O)N2c1c(cc(N(=O)=O)cc1C(C)C)C(C)C)c1c(cc(N(=O)=O)cc1C(C)C)C(C)C)O.[N+](CC)(CC)(CC)CC
• Title of publication: Perturbing the Copper(III)-Hydroxide Unit through Ligand Structural Variation.
• Authors of publication: Dhar, Debanjan; Yee, Gereon M.; Spaeth, Andrew D.; Boyce, David W.; Zhang, Hongtu; Dereli, Büsra; Cramer, Christopher J.; Tolman, William B.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 1
• Pages of publication: 356 - 368
• a: 8.5387 ± 0.0004 Å
• b: 30.5348 ± 0.0014 Å
• c: 15.3867 ± 0.0007 Å
• α: 90°
• β: 101.251 ± 0.0019°
• γ: 90°
• Cell volume: 3934.6 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No