Information card for entry 7211255

Structure parameters

• Formula: C58 H74 N2 O14
• Calculated formula: C58 H74 N2 O14
• SMILES: c1(c2cc(cc1Cc1cccc(c1OCCC)Cc1c(c(cc(c1)NC(=O)c1c(O)c(O)ccc1)Cc1cccc(C2)c1OCCC)OCCC)NC(=O)c1c(O)c(O)ccc1)OCCC.OC.OC.OC.OC
• 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: 33.4782 ± 0.0019 Å
• b: 9.1734 ± 0.0005 Å
• c: 17.5749 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5397.4 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No