Information card for entry 2204043

Structure parameters

• Chemical name: 25,27-Bis(benzyloxy)-26,28-dihydroxycalix[4]arene
• Formula: C42 H36 O4
• Calculated formula: C42 H36 O4
• SMILES: C1c2c(c(Cc3c(O)c(Cc4c(c(Cc5c(O)c1ccc5)ccc4)OCc1ccccc1)ccc3)ccc2)OCc1ccccc1
• Title of publication: 25,27-Bis(benzyloxy)-26,28-dihydroxycalix[4]arene
• Authors of publication: Bolte, Michael; Sakhaii, Peyman
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1359 - o1360
• a: 10.3942 ± 0.0008 Å
• b: 12.501 ± 0.001 Å
• c: 14.348 ± 0.001 Å
• α: 74.028 ± 0.004°
• β: 73.954 ± 0.004°
• γ: 65.501 ± 0.005°
• Cell volume: 1602.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1039
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No