Information card for entry 4321622

Structure parameters

• Formula: C18 H50 Cl Co N8 O17 S2
• Calculated formula: C18 H50 Cl Co N8 O17 S2
• 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.S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].[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: 17.937 ± 0.002 Å
• b: 10.278 ± 0.003 Å
• c: 10.058 ± 0.004 Å
• α: 115.99 ± 0.03°
• β: 103.4 ± 0.02°
• γ: 92.05 ± 0.01°
• Cell volume: 1601.2 ± 0.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections: 1.771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.771
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No