Information card for entry 7229529

Structure parameters

• Formula: C59 H70 N2 O9
• Calculated formula: C59 H70 N2 O9
• Title of publication: Hexameric assembly of 5,17-di-substituted calix[4]arene in the solid state
• Authors of publication: Yamasaki, Yutaro; Sekiya, Ryo; Haino, Takeharu
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 30.587 ± 0.002 Å
• b: 9.5507 ± 0.0008 Å
• c: 19.5075 ± 0.0015 Å
• α: 90°
• β: 113.56 ± 0.001°
• γ: 90°
• Cell volume: 5223.6 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No