Information card for entry 7109167

Structure parameters

• Formula: C47 H46 I N7 O13 S
• Calculated formula: C45 H40 I N7 O12
• SMILES: [I-].O(c1ccc(NC(=O)c2ccc(N(=O)=O)cc2)cc1)CC[NH+](CCOc1ccc(NC(=O)c2ccc(N(=O)=O)cc2)cc1)CCOc1ccc(NC(=O)c2ccc(N(=O)=O)cc2)cc1
• Title of publication: Encapsulation of a discrete cyclic halide water tetramer [X2(H2O)2]2-, X = Cl-/Br- within a dimeric capsular assembly of a tripodal amide receptor
• Authors of publication: Arghya Basu; Gopal Das
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 3997
• a: 8.065 ± 0.0005 Å
• b: 41.706 ± 0.002 Å
• c: 15.0999 ± 0.0008 Å
• α: 90°
• β: 97.283 ± 0.006°
• γ: 90°
• Cell volume: 5038 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.1367
• Residual factor for significantly intense reflections: 0.1
• Weighted residual factors for significantly intense reflections: 0.2983
• Weighted residual factors for all reflections included in the refinement: 0.3292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No