Information card for entry 7012258

Structure parameters

• Formula: C38 H50 Br2 F24 N9 O P4
• Calculated formula: C38.5 H42 Br2 F24 N9 O0.5 P4
• SMILES: [Br-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].OC.N(Cc1[nH+]cccc1)(Cc1[nH+]cccc1)Cc1[nH+]cccc1.N#CC
• 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: 47.164 ± 0.006 Å
• b: 9.366 ± 0.007 Å
• c: 24.667 ± 0.008 Å
• α: 90°
• β: 90.25 ± 0.02°
• γ: 90°
• Cell volume: 10896 ± 9 ų
• Cell temperature: 213.2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.2287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No