Information card for entry 4024181

Structure parameters

• Formula: C78 H83 F12 K2 N O18 P2
• Calculated formula: C78 H83 F12 K2 N O18 P2
• SMILES: [K]1234567([O]=c8c9ccccc9c(=[O][K]9%10%11%12%13%14%15%16)c%17ccccc8%17)[O]8c%17cc%18C%19(c%20cc%21[O]9CC[O]%10CC[O]%11CC[O]%12c9cc%10c(c%11cc([O]1CC[O]2CC[O]3CC8)c1[O]4CC[O]5CC[O]6CC[O]7c%17cc%18C(c%20cc%21[O]%13CC[O]%14CC[O]%15CC[O]%16c9cc%10c(c%11c1)C)(C)c1c%19cccc1)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC
• Title of publication: Selective Templated Complexation of a Cylindrical Macrotricyclic Host with Neutral Guests: Three Cation-Controlled Switchable Processes
• Authors of publication: Tao Han; Chuan-Feng Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 7287 - 7293
• a: 12.137 ± 0.003 Å
• b: 16.202 ± 0.004 Å
• c: 23.478 ± 0.006 Å
• α: 76.116 ± 0.009°
• β: 86.728 ± 0.011°
• γ: 76.863 ± 0.01°
• Cell volume: 4364.6 ± 1.9 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1967
• Residual factor for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections: 0.1711
• Weighted residual factors for significantly intense reflections: 0.1673
• Weighted residual factors for all reflections included in the refinement: 0.1673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1576
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No