Information card for entry 4343439

Structure parameters

• Common name: [Cu6(L)(BO3)(DMF)3]2[ClO4]6*6(DMF) (2)
• Formula: C54 H78 B Cl3 Cu6 N12 O27
• Calculated formula: C54 H78 B Cl3 Cu6 N12 O27
• SMILES: B12[O]3[Cu]45[N]6=Cc7c8[O]4[Cu]43([N](CC3[O]4[Cu]49[N](=Cc%10c%11c(cc(c%10)C)C=[N]%10CC%12[O]([Cu]%13%14[N](=Cc%15c%16c(cc(c%15)C)C=[N]%15CC([O]5[Cu]%15([O]%13%16)([O]=CN(C)C)[O]2%14)C6)C%12)[Cu]%10([O]4%11)([O]=CN(C)C)[O]19)C3)=Cc8cc(c7)C)[O]=CN(C)C.N(C=O)(C)C.[O-]Cl(=O)(=O)=O.N(C=O)(C)C.N(C=O)(C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Antiferromagnetically Coupled Dimeric Dodecacopper Supramolecular Architectures of Macrocyclic Ligands with a Symmetrical μ6-BO3(3-) Central Moiety.
• Authors of publication: Tandon, Santokh S.; Bunge, Scott D.; Toth, Sara A.; Sanchiz, Joaquin; Thompson, Laurence K.; Shelley, Jacob T.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 14
• Pages of publication: 6873 - 6884
• a: 26.976 ± 0.003 Å
• b: 26.976 ± 0.003 Å
• c: 16.5285 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10416.4 ± 1.9 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1083
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.2012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.238
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No