Information card for entry 4321632

Structure parameters

• Formula: C18 H44 Cu N12 O18
• Calculated formula: C18 H44 Cu N12 O18
• SMILES: C12([NH2+]CC(=O)O)C[NH]3[Cu]4567[NH](C1)CC[NH]7CC([NH2+]CC(=O)O)(C[NH]5CC3)C[NH]6CC[NH]4C2.N(=O)(=O)[O-].N(=O)(=O)[O-].O.N(=O)(=O)[O-].N(=O)(=O)[O-].O
• Title of publication: Carboxymethylation of Cage Amines: Control of Alkylation by Metal Ion Coordination
• Authors of publication: Paul S. Donnelly; Jack M. Harrowfield; Brian W. Skelton; Allan H. White
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 5817 - 5830
• a: 43.505 ± 0.004 Å
• b: 10.441 ± 0.001 Å
• c: 13.711 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6228 ± 0.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections: 1.553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.702
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No