Information card for entry 4022426

Structure parameters

• Formula: C20 H18 F3 N3 O3 S
• Calculated formula: C20 H18 F3 N3 O3 S
• SMILES: n1c2cccc1Cc1nc(ccc1)Cc1[nH+]c(ccc1)CC2.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Design and Synthesis of Tridentate Facially Chelating Ligands of the [2.n.1]-(2,6)-Pyridinophane Family
• Authors of publication: Andrei N. Vedernikov; Maren Pink; Kenneth G. Caulton
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 4806 - 4814
• a: 19.664 ± 0.004 Å
• b: 13.18 ± 0.003 Å
• c: 16.273 ± 0.003 Å
• α: 90°
• β: 114.44 ± 0.03°
• γ: 90°
• Cell volume: 3839.5 ± 1.3 ų
• Cell temperature: 109 ± 2 K
• Ambient diffraction temperature: 109 ± 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: 0.0592
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No