Information card for entry 4333330

Structure parameters

• Formula: C36 H62 Cl4 Cu2 N10 O18
• Calculated formula: C36 H58 Cl4 Cu2 N10 O18
• 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: 24.1931 ± 0.0009 Å
• b: 11.7696 ± 0.0005 Å
• c: 18.488 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5264.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 54
• Hermann-Mauguin space group symbol: P c c a
• Hall space group symbol: -P 2a 2ac
• Residual factor for all reflections: 0.1561
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections: 0.187
• Weighted residual factors for significantly intense reflections: 0.144
• Goodness-of-fit parameter for all reflections: 1.044
• Goodness-of-fit parameter for significantly intense reflections: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No