Information card for entry 4025322

Structure parameters

• Formula: C21 H19 F6 N5 O8 S2
• Calculated formula: C21 H19 F6 N5 O8 S2
• SMILES: n1c(cccc1C(=O)Nc1[n+](cccc1)C)C(=O)Nc1[n+](cccc1)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• 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: 28.202 ± 0.004 Å
• b: 8.1643 ± 0.0012 Å
• c: 22.883 ± 0.003 Å
• α: 90°
• β: 106.889 ± 0.002°
• γ: 90°
• Cell volume: 5041.6 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No