Information card for entry 4124761

Structure parameters

• Common name: 14105f
• Formula: C34 H54 Cu N3 Na O5
• Calculated formula: C34 H54 Cu N3 Na O5
• SMILES: c1(c(cccc1C(C)C)C(C)C)N1C(=O)[C@@H]2[N]3(C)[Cu]1(O)N(C(=O)[C@@H]3CCC2)c1c(C(C)C)cccc1C(C)C.[Na+].OC.CO
• 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: 10.565 ± 0.0005 Å
• b: 13.5339 ± 0.0006 Å
• c: 14.0295 ± 0.0006 Å
• α: 94.545 ± 0.001°
• β: 106.021 ± 0.001°
• γ: 102.985 ± 0.001°
• Cell volume: 1857.31 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No