Information card for entry 7109166

Structure parameters

• Formula: C45 H42 Br N7 O13
• Calculated formula: C45 H42 Br N7 O13
• SMILES: [Br-].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.O
• 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: 9.4231 ± 0.0011 Å
• b: 14.924 ± 0.0012 Å
• c: 17.6464 ± 0.0015 Å
• α: 68.839 ± 0.008°
• β: 74.96 ± 0.009°
• γ: 83.36 ± 0.008°
• Cell volume: 2234.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1618
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.2079
• Weighted residual factors for all reflections included in the refinement: 0.2748
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No