Information card for entry 4312172

Structure parameters

• Formula: C20 H55 Cu2 N10 O17.5
• Calculated formula: C20 H40 Cu2 N10 O17.5
• SMILES: [Cu]123([OH2])[O]=C4NCCC[NH]5[Cu]67([OH2])[O]=C(NCCC[NH]3CC[NH]2CCC[NH]1C4=O)C(=O)[NH]6CCC[NH]7CC5.N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.O.O.O
• Title of publication: Synthesis, Structure, and Complexation of a Large 28-mer Macrocycle Containing Two Binding Sites for Either Anions or Metal Ions
• Authors of publication: Leroy Cronin; Pamela A. McGregor; Simon Parsons; Simon Teat; Robert O. Gould; Vivienne A. White; Nicholas J. Long; Neil Robertson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 8023 - 8029
• a: 24.863 ± 0.006 Å
• b: 18.046 ± 0.01 Å
• c: 15.977 ± 0.013 Å
• α: 90°
• β: 96.93 ± 0.05°
• γ: 90°
• Cell volume: 7116 ± 7 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 5
• 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: 0.2616
• Residual factor for significantly intense reflections: 0.1478
• Weighted residual factors for significantly intense reflections: 0.3645
• Weighted residual factors for all reflections included in the refinement: 0.4725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No