Information card for entry 1507448

Structure parameters

• Common name: resorcinarene
• Formula: C80 H64 N4 O22
• Calculated formula: C80 H64 N4 O22
• SMILES: [C@@H]1(CCC)c2c3cc4c(c2)[C@H](CCC)c2c(cc(c(c2)[C@H](CCC)c2c(cc(c(c2)[C@H](CCC)c2c(cc(c1c2)OC(=O)c1ccccc1)OC(=O)c1ccccc1)Oc1c(cc(c(c1)O3)N(=O)=O)N(=O)=O)Oc1c(cc(c(c1)O4)N(=O)=O)N(=O)=O)OC(=O)c1ccccc1)OC(=O)c1ccccc1.O.O
• Title of publication: Rigid Tetranitroresorcinarenes
• Authors of publication: Shivanyuk, Alexander; Far, Adel Rafai; Rebek, Julius
• Journal of publication: Organic Letters
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 1555
• a: 22.191 ± 0.009 Å
• b: 15.293 ± 0.007 Å
• c: 22.856 ± 0.011 Å
• α: 90°
• β: 106.303 ± 0.008°
• γ: 90°
• Cell volume: 7445 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.3773
• Residual factor for significantly intense reflections: 0.1066
• Weighted residual factors for significantly intense reflections: 0.2713
• Weighted residual factors for all reflections included in the refinement: 0.4151
• Goodness-of-fit parameter for all reflections included in the refinement: 0.86
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No