Information card for entry 4304029

Structure parameters

• Formula: C58 H72 Cu2 N4 O4
• Calculated formula: C58 H72 Cu2 N4 O4
• SMILES: c1cccc2c1C[N]13[Cu]4([n]5c(CC3)cccc5)([O]2[Cu]235[N](Cc6c(cccc6)[O]43)(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O5)CCc3[n]2cccc3)Oc2c(C1)cc(C(C)(C)C)cc2C(C)(C)C
• Title of publication: Synthesis and Properties of Diphenoxo-Bridged CoII, NiII, CuII, and ZnII Complexes of a New Tripodal Ligand: Generation and Properties of MII-Coordinated Phenoxyl Radical Species
• Authors of publication: Atasi Mukherjee; Francesc Lloret; Rabindranath Mukherjee
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 4471 - 4480
• a: 13.677 ± 0.005 Å
• b: 34.017 ± 0.005 Å
• c: 10.88 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 5062 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No