Information card for entry 7216377

Structure parameters

• Formula: C66 H90 N2 O14
• Calculated formula: C66 H90 N2 O14
• Title of publication: Guest induced head-to-tail columnar assembly of 5,17-difunctionalized calix[4]arene
• Authors of publication: Sekiya, Ryo; Yamasaki, Yutaro; Tada, Wataru; Shio, Hidemi; Haino, Takeharu
• Journal of publication: CrystEngComm
• Year of publication: 2014
• a: 35.683 ± 0.011 Å
• b: 9.557 ± 0.003 Å
• c: 17.733 ± 0.006 Å
• α: 90°
• β: 99.261 ± 0.004°
• γ: 90°
• Cell volume: 5969 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No