Information card for entry 2236496

Structure parameters

• Chemical name: Di-μ~2~-acetato-1:2κ^2^<i>O</i>:<i>O</i>';2:3κ^2^<i>O</i>:<i>O</i>'-\ bis{μ~2~-4,4'-dichloro-2,2'-[2,2-dimethylpropane-1,3-\ diylbis(nitrilomethanylylidene)]diphenolato}-\ 1:2κ^6^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>':<i>O</i>,<i>O</i>'; 2:3κ^6^<i>O</i>,<i>O</i>':<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'-tricopper(II)
• Formula: C42 H42 Cl4 Cu3 N4 O8
• Calculated formula: C42 H42 Cl4 Cu3 N4 O8
• SMILES: c12c(C=[N]3CC(C[N]4[Cu]563[O]1[Cu]13([O]=C(O5)C)([O]5c7ccc(cc7C=[N]7CC(C[N]8=Cc9cc(ccc9[O]1[Cu]578[O]=C(O3)C)Cl)(C)C)Cl)[O]6c1c(C=4)cc(cc1)Cl)(C)C)cc(cc2)Cl
• Title of publication: Di-μ~2~-acetato-1:2κ^2^<i>O</i>:<i>O</i>';2:3κ^2^<i>O</i>:<i>O</i>'-bis{μ~2~-4,4'-dichloro-2,2'-[2,2-dimethylpropane-1,3-diylbis(nitrilomethanylylidene)]diphenolato}-1:2κ^6^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>':<i>O</i>,<i>O</i>';2:3κ^6^<i>O</i>,<i>O</i>':<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'-tricopper(II)
• Authors of publication: Kubono, Koji; Tani, Keita; Yokoi, Kunihiko
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: m1430 - m1431
• a: 19.0732 ± 0.0018 Å
• b: 11.6191 ± 0.0011 Å
• c: 19.693 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4364.2 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes