Information card for entry 4029166

Structure parameters

• Formula: C61 H79 N11 O19 S
• Calculated formula: C61 H79 N11 O19 S
• SMILES: S(=O)(=O)([O-])[O-].[NH+](CCOc1ccc(cc1)NC(=O)Nc1ccc(cc1)N(=O)=O)(CCOc1ccc(cc1)NC(=O)Nc1ccc(cc1)N(=O)=O)CCOc1ccc(cc1)NC(=O)Nc1ccc(cc1)N(=O)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.O.O.O
• Title of publication: A C3v-Symmetric Tripodal Urea Receptor for Anions and Ion Pairs: Formation of Dimeric Capsular Assemblies of the Receptor during Anion and Ion Pair Coordination.
• Authors of publication: Basu, Arghya; Das, Gopal
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 6
• Pages of publication: 2647 - 2656
• a: 11.3397 ± 0.001 Å
• b: 18.6819 ± 0.0017 Å
• c: 18.769 ± 0.0016 Å
• α: 103.7 ± 0.003°
• β: 106.612 ± 0.003°
• γ: 98.493 ± 0.003°
• Cell volume: 3601.4 ± 0.6 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: 0.1905
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.2338
• Weighted residual factors for all reflections included in the refinement: 0.2755
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No