Information card for entry 7101767

Structure parameters

• Formula: C114 H154 Cu10 Dy2 N26 O53
• Calculated formula: C114 H116 Cu10 Dy2 N26 O53
• SMILES: [Dy]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([O]3[N]3=C(O%12)[C@@H]([NH2][Cu]%123(OC(=[N]8[O]4%12)[C@@H]([NH2]7)Cc3ccccc3)[n]3ccc(C4=[O][Dy]78%12%13%14([O]%15[Cu]%16%17(OC%18=[N]%15[Cu]%15([O]7[N]7=C(O%15)[C@@H]([NH2][Cu]%157(OC7=[N]([Cu]%19([O]%12[N]%12=C(O%19)[C@@H]([NH2][Cu]%19%12(OC(=[N]%17[O]%13%19)[C@@H]([NH2]%16)Cc%12ccccc%12)[n]%12ccc(C(=[O]5)O%11)cc%12)Cc5ccccc5)[NH2][C@H]7Cc5ccccc5)[O]8%15)O4)Cc4ccccc4)[NH2][C@H]%18Cc4ccccc4)OC(=[O]%14)c4cc[n]9cc4)[OH2])cc3)Cc3ccccc3)[NH2][C@H]1Cc1ccccc1)[O]26)Cc1ccccc1)([OH2])[NH2][C@H]%10Cc1ccccc1)OC(=O)c1ccncc1.O=N(=O)[O-].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: 15.39 ± 0.004 Å
• b: 15.678 ± 0.004 Å
• c: 16.812 ± 0.005 Å
• α: 88.347 ± 0.004°
• β: 65.423 ± 0.004°
• γ: 73.167 ± 0.004°
• Cell volume: 3511.3 ± 1.6 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: 0.0369
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No