Information card for entry 4332359

Structure parameters

• Formula: C28 H45 Cl3 Cu N8 O17
• Calculated formula: C28 H41 Cl3 Cu N8 O17
• SMILES: [OH2][Cu]123[n]4c5cccc4c4[n]2cc(cc4)CNCCC[NH2+]CCN(C(=O)O3)CC[NH2+]CCCNCc2c[n]1c5cc2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=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: 17.972 ± 0.0008 Å
• b: 8.4 ± 0.0003 Å
• c: 28.315 ± 0.0012 Å
• α: 90°
• β: 113.307 ± 0.0016°
• γ: 90°
• Cell volume: 3925.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1322
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.1922
• Weighted residual factors for all reflections included in the refinement: 0.2171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.347
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No