Information card for entry 2012429

Structure parameters

• Formula: C37 H37 Cl3 O8
• Calculated formula: C37 H37 Cl3 O8
• SMILES: c12cccc(c1OCC(=O)OCC)Cc1cccc(c1O)Cc1cccc(c1OCC(=O)OCC)Cc1cccc(c1O)C2.C(Cl)(Cl)Cl
• Title of publication: 2,4-Dihydroxy-1,3-bis(methoxycarbonylmethoxy)calix[4]arene and 1,3-bis(ethoxycarbonylmethoxy)-2,4-dihydroxycalix[4]arene chloroform solvate
• Authors of publication: Coles, Simon J.; Hall, Christopher W.; Hursthouse, Michael B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: o29 - o31
• a: 10.027 ± 0.002 Å
• b: 10.243 ± 0.002 Å
• c: 16.852 ± 0.003 Å
• α: 90°
• β: 100.39 ± 0.03°
• γ: 90°
• Cell volume: 1702.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes