Information card for entry 4029168

Structure parameters

• Formula: C46 H42 N10 O15
• Calculated formula: C46 H42 N10 O15
• SMILES: C(COc1ccc(cc1)NC(=O)Nc1ccc(N(=O)=O)cc1)N(CCOc1ccc(cc1)NC(=O)Nc1ccc(N(=O)=O)cc1)CCOc1ccc(cc1)NC(=O)Nc1ccc(N(=O)=O)cc1.O=C([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: 18.3034 ± 0.0014 Å
• b: 18.3034 ± 0.0014 Å
• c: 40.426 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11729 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1723
• Residual factor for significantly intense reflections: 0.0981
• Weighted residual factors for significantly intense reflections: 0.26
• Weighted residual factors for all reflections included in the refinement: 0.2882
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No