Information card for entry 4333334

Structure parameters

• Formula: C64 H112 Cl4 Cu4 N12 O28
• Calculated formula: C64 H92 Cl4 Cu4 N12 O28
• SMILES: [NH]12CCC[NH]3[Cu]452[O]=C2[O]4[Cu]46([NH]7Cc8cccc(C[NH]9CCC[NH]%10CCC[NH](Cc%11cccc(c%11)C[NH]6CCC[NH]4CCC7)[Cu]49%10[O]6C(=[O]4)O[Cu]476[NH](Cc6cccc(C1)c6)CCC[NH]4CCC[NH]7Cc1cccc(c1)C[NH]5CCC3)c8)O2.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O.O=C(C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.C(=O)(C)C.O.O
• Title of publication: Structural and Kinetic Study of Reversible CO2Fixation by Dicopper Macrocyclic Complexes. From Intramolecular Binding to Self-Assembly of Molecular Boxes
• Authors of publication: Company, Anna; Jee, Joo-Eun; Ribas, Xavi; Lopez-Valbuena, Josep Maria; Gómez, Laura; Corbella, Montserrat; Llobet, Antoni; Mahía, José; Benet-Buchholz, Jordi; Costas, Miquel; van Eldik, Rudi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 22
• Pages of publication: 9098 - 9110
• a: 17.797 ± 0.004 Å
• b: 13.879 ± 0.002 Å
• c: 19.063 ± 0.003 Å
• α: 90°
• β: 112.867 ± 0.014°
• γ: 90°
• Cell volume: 4338.6 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1172
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections: 0.2337
• Weighted residual factors for significantly intense reflections: 0.2143
• Goodness-of-fit parameter for all reflections: 1.048
• Goodness-of-fit parameter for significantly intense reflections: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No