Information card for entry 2214866

Structure parameters

• Chemical name: 2,8,14,20-Tetrakis(4-hydroxyphenyl)pyrogallol[4]arene dimethylformamide hexasolvate
• Formula: C70 H82 N6 O22
• Calculated formula: C70 H82 N6 O22
• SMILES: Oc1ccc(cc1)[C@@H]1c2cc([C@H](c3ccc(cc3)O)c3cc([C@H](c4cc([C@H](c5cc1c(O)c(c5O)O)c1ccc(cc1)O)c(O)c(c4O)O)c1ccc(cc1)O)c(c(c3O)O)O)c(c(c2O)O)O.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-Tetrakis(4-hydroxyphenyl)pyrogallol[4]arene dimethylformamide hexasolvate
• Authors of publication: Dueno, Eric E.; Ray, Thomas; Salvatore, Ralph N.; Zambrano, Cesar; Zeller, Matthias; Hunter, Allen D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3533 - o3534
• a: 10.6481 ± 0.0005 Å
• b: 11.5153 ± 0.0006 Å
• c: 14.3315 ± 0.0007 Å
• α: 75.748 ± 0.001°
• β: 78.462 ± 0.001°
• γ: 77.891 ± 0.001°
• Cell volume: 1644.75 ± 0.14 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: 0.061
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes