Information card for entry 7012257

Structure parameters

• Formula: C20 H21 F12 N4 O6 P S2
• Calculated formula: C20 H21 F12 N4 O6 P S2
• SMILES: S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.[P](F)(F)(F)(F)(F)[F-].N(Cc1[nH+]cccc1)(Cc1[nH+]cccc1)Cc1[nH+]cccc1
• Title of publication: Receptor versatility of tris(pyridin-1-ium-2-ylmethyl)amine in anion binding through hydrogen bonding
• Authors of publication: Sugimoto, Hideki; Miyake, Hiroyuki; Tsukube, Hiroshi
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 24
• Pages of publication: 4535
• a: 12.3822 ± 0.0009 Å
• b: 12.2476 ± 0.0008 Å
• c: 20.431 ± 0.001 Å
• α: 90°
• β: 98.58 ± 0.003°
• γ: 90°
• Cell volume: 3063.7 ± 0.3 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.2656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.88
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No