Information card for entry 7105555

Structure parameters

• Formula: C104 H103 F24 N7 O12 P4
• Calculated formula: C104 H103 F24 N7 O12 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(CCOC)c1c2C3c4c(cccc4)C(c4ccccc34)c2c(OCCOC)c2[C@H]3c4cc5OCCOCCOCCOc6c(OCCOCCOCCOc5cc4[C@H](c4ccccc34)c12)cc1c(cccc1)c6.[n+]12ccc(c3cc[n+](Cc4ccc(cc4)C[n+]4ccc(cc4)c4cc[n+](Cc5ccc(cc5)C1)cc4)cc3)cc2.N#CC.N#CC.N#CC
• Title of publication: Complexation between pentiptycene-based mono(crown ether)s and tetracationic cyclobis(paraquat-p-phenylene): who is the host or the guest?
• Authors of publication: Cao, Jing; Lu, Hai-Yan; Xiang, Jun-Feng; Chen, Chuan-Feng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 20
• Pages of publication: 3586 - 3588
• a: 17.542 ± 0.004 Å
• b: 29.698 ± 0.006 Å
• c: 19.395 ± 0.004 Å
• α: 90°
• β: 91.39 ± 0.03°
• γ: 90°
• Cell volume: 10101 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1243
• Residual factor for significantly intense reflections: 0.1119
• Weighted residual factors for significantly intense reflections: 0.2934
• Weighted residual factors for all reflections included in the refinement: 0.3012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.813
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No