Information card for entry 7056263

Structure parameters

• Formula: C77 H89 Cl3 N8 O4 S4
• Calculated formula: C77 H89 Cl3 N8 O4 S4
• 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: 20.9999 ± 0.001 Å
• b: 15.0842 ± 0.0006 Å
• c: 24.1747 ± 0.0013 Å
• α: 90°
• β: 98.065 ± 0.002°
• γ: 90°
• Cell volume: 7582 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.2124
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.2363
• Weighted residual factors for all reflections included in the refinement: 0.3068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No