Information card for entry 4318024

Structure parameters

• Formula: C28 H52 Cl3 Co N7 Na O18
• Calculated formula: C28 H52 Cl3 Co N7 Na O18
• SMILES: [Co]1234([NH]5CC(NCc6cc7c([O]8CC[O]9CC[O]%10CC[O]%11CC[O]7[Na]789%10%11OCl(=[O]7)(=O)=O)cc6)(C[NH]3CC[NH]2CC([NH2]4)(C[NH]1CC5)C)C)C#N.O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Crown Ether Appended Cyclam Receptors for Cationic Guests
• Authors of publication: Paul V. Bernhardt; Elizabeth J. Hayes
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 2892 - 2902
• a: 11.584 ± 0.001 Å
• b: 13.495 ± 0.002 Å
• c: 15.434 ± 0.004 Å
• α: 64.02 ± 0.02°
• β: 77.46 ± 0.01°
• γ: 75.203 ± 0.009°
• Cell volume: 2081.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.2164
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.2024
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No