Information card for entry 1505318

Structure parameters

• Formula: C82 H86 F24 N7 O8.5 P4
• Calculated formula: C82 H85 F24 N7 O8.5 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-].c12cc3C4c5ccccc5C(c3cc1OCCOCCOCCOc1c(cc3C5c6ccccc6C(c3c1)c1c5cccc1)OCCOCCOCCO2)c1c4cccc1.c1cc(cc[n+]1C)c1cc[n+](cc1)C.c1cc(cc[n+]1C)c1cc[n+](cc1)C.C(#N)C.C(#N)C.C(#N)C.O
• Title of publication: Synthesis of a novel triptycene-based molecular tweezer and its complexation with paraquat derivatives.
• Authors of publication: Peng, Xiao-Xia; Lu, Hai-Yan; Han, Tao; Chen, Chuan-Feng
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 895 - 898
• a: 20.39 ± 0.004 Å
• b: 18.3 ± 0.004 Å
• c: 22.938 ± 0.005 Å
• α: 90°
• β: 92.504 ± 0.004°
• γ: 90°
• Cell volume: 8551 ± 3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.1033
• Residual factor for significantly intense reflections: 0.0913
• Weighted residual factors for significantly intense reflections: 0.2487
• Weighted residual factors for all reflections included in the refinement: 0.2654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No