Information card for entry 7056265

Structure parameters

• Formula: C81 H97 Cl3 N8 O4
• Calculated formula: C81 H94 Cl3 N8 O4
• Title of publication: Synthesis of para- and meta-imino- or -amino-methyl pyridyl appended p-tert-butyl-calix[4]arene or p-tert-butyl-thiacalix[4]arene in 1,3-Alternate conformation
• Authors of publication: Noamane, Mohamed Habib; FERLAY, Sylvie; Abidi, Rym; Kyritsakas, Nathalie; Hosseini, Mir Wais
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 14
• Pages of publication: 6334 - 6339
• a: 20.9892 ± 0.001 Å
• b: 14.9268 ± 0.0012 Å
• c: 24.0802 ± 0.0018 Å
• α: 90°
• β: 98.511 ± 0.002°
• γ: 90°
• Cell volume: 7461.3 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1552
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.2098
• Weighted residual factors for all reflections included in the refinement: 0.2474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No