Information card for entry 2240470

Structure parameters

• Chemical name: Bis(μ~2~-4-<i>tert</i>-butyl-2-formylphenolato)-1:2κ^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^;3:4κ^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^-bis(4-<i>tert</i>-butyl-2-formylphenolato)-2κ^2^<i>O</i>^1^,<i>O</i>^2^;4κ^2^<i>O</i>^1^,<i>O</i>^2^-di-μ~3~-methoxido-1:2:3κ^3^<i>O</i>;1:3:4κ^3^<i>O</i>-di-μ~2~-methoxido-1:4κ^2^<i>O</i>;2:3κ^2^<i>O</i>-tetracopper(II)
• Formula: C48 H64 Cu4 O12
• Calculated formula: C48 H64 Cu4 O12
• SMILES: C1=[O][Cu]234[O](c5ccc(cc15)C(C)(C)C)[Cu]15(Oc6ccc(cc6C=[O]1)C(C)(C)C)[O]3(C)[Cu]13([O]4(C)[Cu]4([O]=Cc6c(O4)ccc(c6)C(C)(C)C)([O]2C)[O]1c1ccc(cc1C=[O]3)C(C)(C)C)[O]5C
• Title of publication: Crystal structure of bis(μ~2~-4-<i>tert</i>-butyl-2-formylphenolato)-1:2κ^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^;3:4κ^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^-bis(4-<i>tert</i>-butyl-2-formylphenolato)-2κ^2^<i>O</i>^1^,<i>O</i>^2^;4κ^2^<i>O</i>^1^,<i>O</i>^2^-di-μ~3~-methoxido-1:2:3κ^3^<i>O</i>;1:3:4κ^3^<i>O</i>-di-μ~2~-methoxido-1:4κ^2^<i>O</i>;2:3κ^2^<i>O</i>-tetracopper(II)
• Authors of publication: Bugenhagen, Bernhard Eberhard Christian; Prosenc, Marc Heinrich
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• Pages of publication: 324 - 326
• a: 9.6863 ± 0.0001 Å
• b: 20.846 ± 0.0002 Å
• c: 13.1387 ± 0.0001 Å
• α: 90°
• β: 109.29°
• γ: 90°
• Cell volume: 2504.03 ± 0.04 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• 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: 0.0359
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No