Information card for entry 4124758

Structure parameters

• Formula: C35 H47 Cu N5 O9
• Calculated formula: C35 H47 Cu N5 O9
• SMILES: [Cu]12([n]3c(cccc3C(=O)N2c2c(cc(N(=O)=O)cc2C(C)C)C(C)C)C(=O)N1c1c(cc(N(=O)=O)cc1C(C)C)C(C)C)([OH2])[O]1CCCC1.O
• 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: 10.2606 ± 0.0002 Å
• b: 13.1441 ± 0.0003 Å
• c: 26.477 ± 0.0006 Å
• α: 90°
• β: 97.3942 ± 0.0009°
• γ: 90°
• Cell volume: 3541.16 ± 0.13 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No