Information card for entry 7153195

Structure parameters

• Formula: C124 H126 Br4 F24 N4 O20 P4
• Calculated formula: C124 H126 Br4 F24 N4 O20 P4
• SMILES: c12ccccc2[C@@H]2c3c([C@H]1c1c(OCCOC)c4[C@H]5c6c(cccc6)[C@H](c6c5cc5OCCOCCOCCOc7c(OCCOCCOCCOc5c6)cccc7)c4c(OCCOC)c21)cc1OCCOCCOCCOc2ccccc2OCCOCCOCCOc1c3.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[n+]1(Cc2ccc(Br)cc2)ccc(cc1)c1cc[n+](cc1)Cc1ccc(Br)cc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[n+]1(Cc2ccc(Br)cc2)ccc(cc1)c1cc[n+](cc1)Cc1ccc(Br)cc1
• Title of publication: Complexation of a pentiptycene-derived trans-bis(crown ether) host with different terminally functionalized paraquat derivatives in solution and the solid state: a switchable complexation process controlled by potassium ions.
• Authors of publication: Ma, Ying-Xian; Han, Ying; Cao, Jing; Chen, Chuan-Feng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 47
• Pages of publication: 8183 - 8190
• a: 15.192 ± 0.003 Å
• b: 23.492 ± 0.005 Å
• c: 21.641 ± 0.004 Å
• α: 90°
• β: 105.57 ± 0.03°
• γ: 90°
• Cell volume: 7440 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.24
• Residual factor for significantly intense reflections: 0.2053
• Weighted residual factors for significantly intense reflections: 0.5146
• Weighted residual factors for all reflections included in the refinement: 0.5444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.866
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No