Information card for entry 7109165

Structure parameters

• Formula: C45 H42 Cl N7 O13
• Calculated formula: C45 H42 Cl N7 O13
• SMILES: [Cl-].[NH+](CCOc1ccc(cc1)NC(=O)c1ccc(cc1)N(=O)=O)(CCOc1ccc(cc1)NC(=O)c1ccc(cc1)N(=O)=O)CCOc1ccc(cc1)NC(=O)c1ccc(cc1)N(=O)=O.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: 9.3971 ± 0.0005 Å
• b: 14.8204 ± 0.0007 Å
• c: 17.5829 ± 0.0009 Å
• α: 69.237 ± 0.003°
• β: 75.363 ± 0.003°
• γ: 83.377 ± 0.003°
• Cell volume: 2214.5 ± 0.2 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: 0.1339
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1856
• Goodness-of-fit parameter for all reflections included in the refinement: 0.861
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No