Information card for entry 4029164

Structure parameters

• Formula: C51 H58 N12 O15
• Calculated formula: C51 H58 N12 O15
• SMILES: O=C(Nc1ccc(N(=O)=O)cc1)Nc1ccc(OCCN(CCOc2ccc(NC(=O)Nc3ccc(N(=O)=O)cc3)cc2)CCOc2ccc(NC(=O)Nc3ccc(N(=O)=O)cc3)cc2)cc1.O.O=CN(C)C.O=CN(C)C
• 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: 12.8085 ± 0.0004 Å
• b: 15.4038 ± 0.0005 Å
• c: 28.8727 ± 0.0012 Å
• α: 84.217 ± 0.003°
• β: 82.467 ± 0.003°
• γ: 87.202 ± 0.003°
• Cell volume: 5615 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1705
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.2042
• Weighted residual factors for all reflections included in the refinement: 0.2479
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No