Information card for entry 7207472

Structure parameters

• Formula: C50 H80 Cu4 N14 O24
• Calculated formula: C50 H80 Cu4 N14 O24
• SMILES: C1C(=O)N2[C@@H](C)C(=O)O[Cu]2([n]2ccc(cc2)c2cc[n](cc2)[Cu]23([NH2]CC(=O)N2[C@H](C(=O)O3)C)[OH2])([OH2])[NH2]1.n1ccc(cc1)c1ccncc1.O.O.C1C(=O)N2[C@H](C(=O)O[Cu]2([NH2]1)([n]1ccc(cc1)c1cc[n](cc1)[Cu]12([NH2]CC(=O)N1[C@H](C(=O)O2)C)[OH2])[OH2])C.O.O.O.O.O.O
• Title of publication: The dipeptide-based chiral binuclear complex capturing 4,4′-bipyridine to form a 3D supramolecular framework with a 1D channel
• Authors of publication: Lou, Benyong; Wei, Yongqin; Lin, Qi
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 2040
• a: 11.202 ± 0.01 Å
• b: 12.897 ± 0.011 Å
• c: 28.51 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4119 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 23
• Hermann-Mauguin space group symbol: I 2 2 2
• Hall space group symbol: I 2 2
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.1838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No