Information card for entry 4112483

Structure parameters

• Common name: Compound (1)
• Formula: C28 H39 Cl3 Cu N8 O17
• Calculated formula: C28 H39 Cl3 Cu N8 O17
• SMILES: [OH2][Cu]123[n]4c5cccc4c4[n]2cc(cc4)C[NH2+]CCCNCCN(C(=O)O3)CCNCCC[NH2+]Cc2c[n]1c5cc2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O
• Title of publication: CO2 Fixation by Copper(II) Complexes of a Terpyridinophane Aza Receptor
• Authors of publication: Enrique García-España; Pablo Gaviña; Julio Latorre; Conxa Soriano; Begoña Verdejo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 5082 - 5083
• 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: 0.1309
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1904
• Weighted residual factors for all reflections included in the refinement: 0.2152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.332
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No