Information card for entry 1553935

Structure parameters

• Formula: C65 H63 F6 N8 O12 P S6
• Calculated formula: C65 H63 F6 N8 O12 P S6
• SMILES: c12c(cc(c(c1)C(=O)OCC)Sc1nnc(Sc3c(cc(Sc4nnc(Sc5cc(c(Sc6nnc(S2)c2c6CCC2)cc5C(=O)OCC)C(=O)OCC)c2c4CCC2)c(c3)C(=O)OCC)C(=O)OCC)c2c1CCC2)C(=O)OCC.c12c(cc(c(c1)C(=O)OCC)Sc1nnc(Sc3c(cc(Sc4nnc(Sc5cc(c(Sc6nnc(S2)c2c6CCC2)cc5C(=O)OCC)C(=O)OCC)c2c4CCC2)c(c3)C(=O)OCC)C(=O)OCC)c2c1CCC2)C(=O)OCC.[P](F)(F)(F)(F)(F)[F-].N#CC.[P](F)(F)(F)(F)(F)[F-].N#CC.[n+]12CC[n+]3c(cccc3)c2cccc1
• Title of publication: Understanding the driving force for the molecular recognition of S6-corona[3]arene[3]pyridazine toward organic ammonium cations
• Authors of publication: Zhao, Meng-Yao; Guo, Qing-Hui; Wang, Mei-Xiang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 760
• a: 14.18 ± 0.002 Å
• b: 16.43 ± 0.003 Å
• c: 16.973 ± 0.002 Å
• α: 65.7 ± 0.012°
• β: 71.841 ± 0.016°
• γ: 79.491 ± 0.018°
• Cell volume: 3417.8 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1783
• Residual factor for significantly intense reflections: 0.1451
• Weighted residual factors for significantly intense reflections: 0.32
• Weighted residual factors for all reflections included in the refinement: 0.3417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No