Information card for entry 4332360

Structure parameters

• Formula: C28 H49 Cl4 Cu2 N8 O23.5
• Calculated formula: C28 H37 Cl4 Cu2 N8 O23.5
• SMILES: [Cu]123[n]4cc5ccc4c4cccc([n]14)c1ccc(c[n]21)C[NH2+]CCC[NH]1[Cu]2(OCl(=O)(=O)=O)([NH](CC1)CC[NH]2CCC[NH2+]C5)OC(=O)O3.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O.O.O
• Title of publication: CO2Fixation by Cu2+and Zn2+Complexes of a Terpyridinophane Aza Receptor. Crystal Structures of Cu2+Complexes, pH-Metric, Spectroscopic, and Electrochemical Studies
• Authors of publication: Verdejo, Begoña; Aguilar, Juan; García-España, Enrique; Gaviña, Pablo; Latorre, Julio; Soriano, Conxa; Llinares, José M.; Doménech, Antonio
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 9
• Pages of publication: 3803 - 3815
• a: 15.782 ± 0.0007 Å
• b: 13.297 ± 0.0006 Å
• c: 21.129 ± 0.0012 Å
• α: 90°
• β: 94.314 ± 0.0016°
• γ: 90°
• Cell volume: 4421.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1259
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1775
• Weighted residual factors for all reflections included in the refinement: 0.2152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No