Information card for entry 2013323

Structure parameters

• Common name: 1,2,3,4-tetrakis(methoxycarbonylethoxy)calix[4]arene
• Chemical name: tetraethyl calix[4]arene-1,2,3,4-tetrayltetra(oxyacetate)
• Formula: C44 H48 O12
• Calculated formula: C44 H48 O12
• SMILES: CCOC(=O)COc1c2cccc1Cc1cccc(c1OCC(=O)OCC)Cc1c(c(Cc3c(c(C2)ccc3)OCC(=O)OCC)ccc1)OCC(=O)OCC
• Title of publication: Cone and 1,3-alternate conformers of 1,3-bis(ethoxycarbonylmethoxy)-2,4-dihydroxycalix[4]arene and 1,2,3,4-tetrakis(ethoxycarbonylmethoxy)calix[4]arene
• Authors of publication: Genorio, Boštjan; Kobe, Jože; Giester, Gerald; Leban, Ivan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o221 - o224
• a: 12.0173 ± 0.0008 Å
• b: 12.0173 ± 0.0008 Å
• c: 7.6972 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1111.59 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 81
• Hermann-Mauguin space group symbol: P -4
• Hall space group symbol: P -4
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1812
• Weighted residual factors for all reflections included in the refinement: 0.1924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes