Information card for entry 7224441

Structure parameters

• Formula: C118 H146 F24 N6 O24 P4 S4
• Calculated formula: C118 H146 F24 N6 O24 P4 S4
• SMILES: c1(cc[n+](CCOC)cc1)c1cc[n+](CCOC)cc1.c1cc2c(cc1)C1(C)c3c4C2(C)c2cc5OCCOCCOCCOCCOc6cc7C8(c9c(cccc9)C(C)(c7cc6OCCOCCOCCOCCOc5cc12)c1cc2OCCOCCOCCOCCOc(c3)c(OCCOCCOCCOCCOc2cc81)c4)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.S1C(SC=C1)=C1SC=CS1.c1(cc[n+](CCOC)cc1)c1cc[n+](CCOC)cc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC
• 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: 15.07 ± 0.004 Å
• b: 15.155 ± 0.003 Å
• c: 16.795 ± 0.004 Å
• α: 69.85 ± 0.02°
• β: 78.78 ± 0.02°
• γ: 60.465 ± 0.016°
• Cell volume: 3131.6 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1697
• Residual factor for significantly intense reflections: 0.135
• Weighted residual factors for significantly intense reflections: 0.3082
• Weighted residual factors for all reflections included in the refinement: 0.3333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.433
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No