Information card for entry 4333332

Structure parameters

• Formula: C67 H102 Cl2 Cu4 F12 N12 O21 S4
• Calculated formula: C67 H102 Cl2 Cu4 F12 N12 O21 S4
• 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: 15.8738 ± 0.0007 Å
• b: 15.7332 ± 0.0006 Å
• c: 36.4668 ± 0.0016 Å
• α: 90°
• β: 94.387 ± 0.002°
• γ: 90°
• Cell volume: 9080.7 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 8
• 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: 0.2292
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.2131
• Weighted residual factors for all reflections included in the refinement: 0.2652
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No