Information card for entry 4321621

Structure parameters

• Formula: C18 H50 Cl5 Co N8 O9
• Calculated formula: C18 H50 Cl5 Co N8 O9
• SMILES: [Co]12345[NH]6CC7([NH2+]CC(=O)O)C[NH]2CC[NH]3CC(C[NH]1CC6)(C[NH]5CC[NH]4C7)[NH2+]CC(=O)O.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].O.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: 13.728 ± 0.008 Å
• b: 13.655 ± 0.001 Å
• c: 18.077 ± 0.006 Å
• α: 90°
• β: 111.11 ± 0.04°
• γ: 90°
• Cell volume: 3161 ± 2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.045
• Goodness-of-fit parameter for all reflections: 1.413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.413
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No