Information card for entry 4022427

Structure parameters

• Formula: C21 H19 F6 N3 O6 S2
• Calculated formula: C21 H19 F6 N3 O6 S2
• SMILES: [nH+]1c2cccc1Cc1nc(ccc1)Cc1[nH+]c(ccc1)CC2.S(=O)(=O)([O-])C(F)(F)F.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: 8.6423 ± 0.0003 Å
• b: 10.9307 ± 0.0003 Å
• c: 14.1882 ± 0.0004 Å
• α: 67.711 ± 0.001°
• β: 81.313 ± 0.001°
• γ: 83.919 ± 0.001°
• Cell volume: 1224.2 ± 0.06 ų
• Cell temperature: 112 ± 2 K
• Ambient diffraction temperature: 112 ± 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: 0.0671
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No