Information card for entry 7160166

Structure parameters

• Common name: ureido receptor, calix[4]arene
• Chemical name: 4-{N?-(4-nitrophenyl)ureido}-25,26,27,28-tetrapropoxy-calix[4]arene (cone)
• Formula: C49 H61 N3 O9
• Calculated formula: C49 H61 N3 O9
• Title of publication: Anion Recognition Using meta-Substituted Ureidocalix[4]arene Receptors
• Authors of publication: Surina, Anastasia; Cejka, Jan; Salvadori, Karolina; Lhotak, Pavel
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• a: 9.3111 ± 0.0004 Å
• b: 15.9194 ± 0.0007 Å
• c: 16.2178 ± 0.0007 Å
• α: 98.43 ± 0.002°
• β: 106.068 ± 0.002°
• γ: 95.002 ± 0.002°
• Cell volume: 2264.31 ± 0.17 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 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: 0.0633
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections: 0.1465
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No