Information card for entry 1505938

Structure parameters

• Formula: C100 H114 F12 N4 O16 P2
• Calculated formula: C100 H114 F12 N4 O16 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1c2cc3C4(c5c6C(c3cc2OCCOCCOCCOc2c(OCCOCCOCC1)cc1C3(c7c(C(c1c2)(c1c3cccc1)C)cc1OCCOCCOCCOc(c6)c(OCCOCCOCCOc1c7)c5)C)(c1c4cccc1)C)C.[NH2+](Cc1ccccc1)Cc1ccccc1.N#CC.[NH2+](Cc1ccccc1)Cc1ccccc1.N#CC
• Title of publication: Self-assembly of triptycene-based cylindrical macrotricyclic host with dibenzylammonium ions: construction of dendritic [3]pseudorotaxanes.
• Authors of publication: Zong, Qian-Shou; Zhang, Chun; Chen, Chuan-Feng
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 1859 - 1862
• a: 12.3934 ± 0.0015 Å
• b: 22.795 ± 0.003 Å
• c: 17.545 ± 0.002 Å
• α: 90°
• β: 102.413 ± 0.002°
• γ: 90°
• Cell volume: 4840.7 ± 1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1895
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.242
• Weighted residual factors for all reflections included in the refinement: 0.3246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No