Information card for entry 7224440

Structure parameters

• Formula: C128 H148 F24 N4 O24 P4
• Calculated formula: C128 H148 F24 N4 O24 P4
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O(CC[n+]1ccc(c2cc[n+](CCOC)cc2)cc1)C.O(CC[n+]1ccc(c2cc[n+](CCOC)cc2)cc1)C.O1c2cc3C4(c5c(cccc5)C5(C)c3cc2OCCOCCOCCOCCOc2c(OCCOCCOCCOCC1)cc1c(c2)C2(C)c3ccccc3C1(C)c1cc3OCCOCCOCCOCCOc6cc4c5cc6OCCOCCOCCOCCOc3cc21)C.c12cccc3c2c(ccc1)c1cccc2cccc3c12
• 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: 16.467 ± 0.004 Å
• b: 16.942 ± 0.005 Å
• c: 26.1 ± 0.007 Å
• α: 81.578 ± 0.009°
• β: 83.78 ± 0.011°
• γ: 85.515 ± 0.012°
• Cell volume: 7146 ± 3 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: 0.23
• Residual factor for significantly intense reflections: 0.1657
• Weighted residual factors for significantly intense reflections: 0.38
• Weighted residual factors for all reflections included in the refinement: 0.4074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.656
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No