Information card for entry 4025323

Structure parameters

• Formula: C61 H57 Cl2 F12 N15 O18 S4
• Calculated formula: C61 H57 Cl2 F12 N15 O18 S4
• SMILES: c1ccc(C(=O)Nc2cc[n+](cc2)C)nc1C(=O)Nc1cc[n+](cc1)C.FC(F)(F)S(=O)(=O)[O-].c1cc(nc(c1)C(=O)Nc1cc[n+](cc1)C)C(=O)Nc1cc[n+](cc1)C.C(F)(F)(S(=O)(=O)[O-])F.[Cl-].c1(cccc(C(=O)Nc2cc[n+](cc2)C)n1)C(=O)Nc1cc[n+](cc1)C.FC(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Cl-]
• Title of publication: Recognition of Anions and Neutral Guests by Dicationic Pyridine-2,6-dicarboxamide Receptors
• Authors of publication: Alejandro Dorazco-González; Herbert Höpfl; Felipe Medrano; Anatoly K. Yatsimirsky
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 2259 - 2273
• a: 24.893 ± 0.004 Å
• b: 14.421 ± 0.002 Å
• c: 22.112 ± 0.004 Å
• α: 90°
• β: 117.025 ± 0.003°
• γ: 90°
• Cell volume: 7071 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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 all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No