Information card for entry 7150177

Structure parameters

• Chemical name: bis-tetrabutylammonium bis-dihydrogenphosphate 1-(4-nitrophenyl)-3-{2-[3-(4-nitrophenyl)ureido]-cyclohexyl}-urea acetonitrile
• Formula: C54 H101 N9 O14 P2
• Calculated formula: C54 H101 N9 O14 P2
• SMILES: [C@H]1(CCCC[C@H]1NC(=O)Nc1ccc(cc1)N(=O)=O)NC(=O)Nc1ccc(cc1)N(=O)=O.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.P(=O)([O-])(O)O.P(=O)(O)(O)[O-].CC#N
• Title of publication: Chiral receptors for phosphate ions.
• Authors of publication: Amendola, Valeria; Boiocchi, Massimo; Esteban-Gómez, David; Fabbrizzi, Luigi; Monzani, Enrico
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 14
• Pages of publication: 2632 - 2639
• a: 17.059 ± 0.003 Å
• b: 19.498 ± 0.005 Å
• c: 19.657 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6538 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1662
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1864
• Weighted residual factors for all reflections included in the refinement: 0.2367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No