Information card for entry 7224439

Structure parameters

• Formula: C128 H152 F24 N6 O24 P4
• Calculated formula: C128 H152 F24 N6 O24 P4
• SMILES: c1c2cccc3ccc4cccc(c1)c4c23.COCC[n+]1ccc(cc1)c1cc[n+](cc1)CCOC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1CCOc2c3OCCOCCOCCOCCOc4cc5C6(c7c(cc8OCCOCCOCCOCCOc9cc%10c(cc9OCCOCCOCCOCCOc8c7)C7(c(c3)c(c2)C%10(C)c2ccccc72)C)C(C)(c5cc4OCCOCCOCC1)c1c6cccc1)C.CC#N.COCC[n+]1ccc(cc1)c1cc[n+](cc1)CCOC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CC#N
• Title of publication: Solid-state “Russian doll”-like capsules based on a triptycene-derived macrotricyclic host with paraquat derivative and polycyclic aromatic hydrocarbons
• Authors of publication: Han, Ying; Liang, Tong-Ling; Hao, Xiang; Chen, Chuan-Feng
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 26
• Pages of publication: 4900
• a: 15.198 ± 0.003 Å
• b: 15.38 ± 0.004 Å
• c: 16.755 ± 0.004 Å
• α: 79.01 ± 0.03°
• β: 69.01 ± 0.03°
• γ: 60.419 ± 0.018°
• Cell volume: 3179.5 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2324
• Residual factor for significantly intense reflections: 0.1877
• Weighted residual factors for significantly intense reflections: 0.4038
• Weighted residual factors for all reflections included in the refinement: 0.4518
• Goodness-of-fit parameter for all reflections included in the refinement: 2.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No