Information card for entry 7211256

Structure parameters

• Formula: C62 H82 N2 O14
• Calculated formula: C62 H82 N2 O14
• SMILES: c1(cc2c(c(c1)Cc1cccc(c1OCCC)Cc1cc(cc(c1OCCC)Cc1cccc(c1OCCC)C2)NC(=O)c1cccc(O)c1O)OCCC)NC(=O)c1cccc(O)c1O.OCC.OCC.OCC.OCC
• Title of publication: Head-to-tail polymeric columnar structure of calix[4]arene possessing catechol arms in the solid state
• Authors of publication: Sekiya, Ryo; Yamasaki, Yutaro; Katayama, Susumu; Shio, Hidemi; Haino, Takeharu
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 42
• Pages of publication: 8404
• a: 34.399 ± 0.004 Å
• b: 9.4442 ± 0.0011 Å
• c: 17.646 ± 0.002 Å
• α: 90°
• β: 95.37 ± 0.001°
• γ: 90°
• Cell volume: 5707.5 ± 1.1 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: 0.0777
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No