Information card for entry 2204237

Structure parameters

• Chemical name: 26,28-Bis(benzyloxy)-25,27-dihydroxy-5,17-dinitrocalix[4]arene
• Formula: C43 H38 N2 O9
• Calculated formula: C42 H34 N2 O8
• SMILES: C1c2c(c(Cc3c(O)c(Cc4c(c(Cc5c(O)c1cc(N(=O)=O)c5)ccc4)OCc1ccccc1)cc(N(=O)=O)c3)ccc2)OCc1ccccc1
• Title of publication: 26,28-Bis(benzyloxy)-25,27-dihydroxy-5,17-dinitrocalix[4]arene methanol solvate
• Authors of publication: Bolte, Michael; Sakhaii, Peyman
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1639 - o1640
• a: 10.2 ± 0.0008 Å
• b: 15.254 ± 0.001 Å
• c: 22.986 ± 0.002 Å
• α: 90°
• β: 90.508 ± 0.006°
• γ: 90°
• Cell volume: 3576.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes