Information card for entry 7011487

Structure parameters

• Formula: C17 H23 Cl2 Cu N5 O8
• Calculated formula: C17 H23 Cl2 Cu N5 O8
• SMILES: [Cu]1234[n]5c6cccc5c5[n]1c(ccc5)C[NH]2CC[N]3(C)CC[NH]4C6.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: A new dipyridine-containing cryptand for both proton and Cu(ii) encapsulation. A solution and solid state study
• Authors of publication: Bazzicalupi, Carla; Bellusci, Anna; Bencini, Andrea; Berni, Emanuela; Bianchi, Antonio; Ciattini, Samuele; Giorgi, Claudia; Valtancoli, Barbara
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 10
• Pages of publication: 2151
• a: 12.157 ± 0.001 Å
• b: 8.821 ± 0.001 Å
• c: 20.685 ± 0.003 Å
• α: 90°
• β: 100.973 ± 0.009°
• γ: 90°
• Cell volume: 2177.6 ± 0.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0773
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1885
• Weighted residual factors for all reflections included in the refinement: 0.2012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No