Information card for entry 7229528

Structure parameters

• Formula: C56 H62 N2 O8
• Calculated formula: C56 H62 N2 O8
• SMILES: c1(c2cc(cc1Cc1cccc(c1OCCC)Cc1c(c(cc(c1)NC(=O)[C@@H](O)c1ccccc1)Cc1cccc(c1OCCC)C2)OCCC)NC(=O)[C@@H](O)c1ccccc1)OCCC.c1(c2cc(cc1Cc1cccc(c1OCCC)Cc1c(c(cc(c1)NC(=O)[C@H](O)c1ccccc1)Cc1cccc(c1OCCC)C2)OCCC)NC(=O)[C@H](O)c1ccccc1)OCCC
• 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: 31.802 ± 0.011 Å
• b: 9.443 ± 0.003 Å
• c: 17.98 ± 0.006 Å
• α: 90°
• β: 119.438 ± 0.003°
• γ: 90°
• Cell volume: 4702 ± 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: 0.0643
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No