Information card for entry 4025324

Structure parameters

• Formula: C21 H19 F6 N5 O8 S2
• Calculated formula: C21 H19 F6 N5 O8 S2
• SMILES: n1c(cccc1C(=O)Nc1cc[n+](cc1)C)C(=O)Nc1cc[n+](cc1)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: 9.1575 ± 0.0011 Å
• b: 11.8255 ± 0.0014 Å
• c: 12.5133 ± 0.0015 Å
• α: 72.991 ± 0.002°
• β: 81.722 ± 0.002°
• γ: 87.471 ± 0.002°
• Cell volume: 1282.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No