Information card for entry 7035555

Structure parameters

• Common name: [Cu14](4)
• Formula: C122 H112 Cu14 N20 O56
• Calculated formula: C122 H112 Cu14 N20 O56
• SMILES: c12[O][Cu]34[N]5[O]6[Cu]789[N](=Cc%10c([O]49)cccc%10)c4ccccc4C4=[N]8[O]([Cu]6(OC=5c5c([N]3=Cc2cccc1)cccc5)([O]=N(=O)O7)[OH2])[Cu]1([O]2[N]3[Cu]56([N](c7c(C=3O1)cccc7)=Cc1ccccc1[O]6[Cu]13Oc6ccccc6C=[N]1c1ccccc1C1=[N]3[O]5[Cu]2(O1)(ON(=O)=O)[OH]C)[OH]C)(O4)[OH]C.CO.O.OC.O.O.O
• Title of publication: Molecular Pac-Man and Tacos: layered Cu(ii) cages from ligands with high binding site concentrations.
• Authors of publication: McDonald, Cecelia; Williams, David W.; Comar, Priyanka; Coles, Simon J.; Keene, Tony D.; Pitak, Mateusz B.; Brechin, Euan K.; Jones, Leigh F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 29
• Pages of publication: 13359 - 13368
• a: 18.989 ± 0.004 Å
• b: 13.838 ± 0.003 Å
• c: 26.748 ± 0.005 Å
• α: 90°
• β: 91.05 ± 0.03°
• γ: 90°
• Cell volume: 7027 ± 2 ų
• Cell temperature: 149.9 ± 0.2 K
• Ambient diffraction temperature: 149.9 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1348
• Residual factor for significantly intense reflections: 0.0948
• Weighted residual factors for significantly intense reflections: 0.2104
• Weighted residual factors for all reflections included in the refinement: 0.2302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No