Information card for entry 1508879

Structure parameters

• Formula: C62 H70 F12 N7 O14 P2
• Calculated formula: C62 H70 F12 N7 O14 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1CCOCCOCCOCCOc2cc(cc(c2)COC(=O)c2ncccc2)OCCOCCOCCOCCOc2cc(cc1c2)COC(=O)c1ncccc1.c12[n+]3cccc2ccc2c1[n+](ccc2)CC3.C(#N)C.C(#N)C.N#CC
• Title of publication: Chemically-Responsive Complexation of A Diquaternary Salt with Bis(m-phenylene)-32-Crown-10 Derivatives and Host Substituent Effect on Complexation Geometry.
• Authors of publication: Yan, Xuzhou; Li, Zhengtao; Wei, Peifa; Huang, Feihe
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 534 - 537
• a: 11.021 ± 0.0004 Å
• b: 22.8264 ± 0.0007 Å
• c: 26.376 ± 0.0007 Å
• α: 90°
• β: 90.593 ± 0.003°
• γ: 90°
• Cell volume: 6635 ± 0.4 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No