Information card for entry 7101766

Structure parameters

• Formula: C114 H154 Cu10 Gd2 N26 O53
• Calculated formula: C114 H116 Cu10 Gd2 N26 O53
• SMILES: [Gd]12345([O]6[Cu]789OC%10=[N]6[Cu]6([O]1[N]1=C(O6)[C@@H]([NH2][Cu]6%111OC1=[N]([Cu]%12(OC%13=[N]([Cu]%14(OC(=[N]8[O]4%14)[C@@H]([NH2]7)Cc4ccccc4)([NH2][C@H]%13Cc4ccccc4)[n]4ccc(C7=[O][Gd]8%13%14%15%16([O]%17[Cu]%18%19(OC%20=[N]%17[Cu]%17([O]8[N]8=C(O%17)[C@@H]([NH2][Cu]%178(OC8=[N]([Cu]%21([O]%14[N]%14=C(O%21)[C@@H]([NH2][Cu]%21%14(OC(=[N]%19[O]%15%21)[C@@H]([NH2]%18)Cc%14ccccc%14)[n]%14ccc(C(=[O]5)O%11)cc%14)Cc5ccccc5)[NH2][C@H]8Cc5ccccc5)[O]%13%17)O7)Cc5ccccc5)[NH2][C@H]%20Cc5ccccc5)OC(=[O]%16)c5cc[n]9cc5)[OH2])cc4)[O]3%12)(ON(=O)=O)[NH2][C@H]1Cc1ccccc1)[O]26)Cc1ccccc1)([OH2])[NH2][C@H]%10Cc1ccccc1)OC(=O)c1ccncc1.O=N(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Metallacrown-based compartments: selective encapsulation of three isonicotinate anions in non-centrosymmetric solids.
• Authors of publication: Mezei, Gellert; Kampf, Jeff W; Pan, Shilie; Poeppelmeier, Kenneth R; Watkins, Byron; Pecoraro, Vincent L
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 11
• Pages of publication: 1148 - 1150
• a: 15.4229 ± 0.0008 Å
• b: 15.6844 ± 0.0008 Å
• c: 16.8056 ± 0.0009 Å
• α: 88.247 ± 0.003°
• β: 65.51 ± 0.003°
• γ: 73.213 ± 0.003°
• Cell volume: 3523.3 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No