Information card for entry 2209845

Structure parameters

• Common name: 2,8,14,20-Tetra(phenyl)pyrogallol[4]arene
• Chemical name: 2,8,14,20-Tetraphenylpyrogallol[4]arene dimethylformamide octasolvate
• Formula: C76 H96 N8 O20
• Calculated formula: C76 H96 N8 O20
• SMILES: Oc1c(O)c(O)c2[C@H](c3ccccc3)c3cc(c(c(c3O)O)O)[C@@H](c3ccccc3)c3cc(c(c(c3O)O)O)[C@@H](c3ccccc3)c3cc(c(c(c3O)O)O)[C@H](c3ccccc3)c1c2.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C
• Title of publication: 2,8,14,20-Tetraphenylpyrogallol[4]arene dimethylformamide octasolvate
• Authors of publication: Jorden Paul Kass; Cesar H. Zambrano; Matthias Zeller; Allen D. Hunter; Eric Efrain Dueno
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3179 - o3180
• a: 12.199 ± 0.004 Å
• b: 12.397 ± 0.004 Å
• c: 13.712 ± 0.004 Å
• α: 105.282 ± 0.005°
• β: 101.099 ± 0.005°
• γ: 106.854 ± 0.005°
• Cell volume: 1831.4 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes