Information card for entry 2006446

Structure parameters

• Chemical name: 4,12,16,24-Tetrahydroxycalix[4]arene Methanol Solvate (1:2)
• Formula: C30 H32 O6
• Calculated formula: C30 H32 O6
• SMILES: Oc1c2Cc3c(O)ccc(Cc4cc(Cc5c(O)ccc(Cc(c2)cc1)c5)c(O)cc4)c3.OC.OC
• Title of publication: 4,12,16,24-Tetrahydroxycalix[4]arene–Methanol (1/2)
• Authors of publication: Böhmer, Volker; Ferguson, George; Frings, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 1293 - 1295
• a: 8.1949 ± 0.0008 Å
• b: 13.754 ± 0.0007 Å
• c: 11.35 ± 0.002 Å
• α: 90.22 ± 0.007°
• β: 93.333 ± 0.009°
• γ: 90.082 ± 0.007°
• Cell volume: 1277.1 ± 0.3 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1032
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections: 0.957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No