Information card for entry 1554003

Structure parameters

• Formula: C17 H25 F3 N5 O4 S
• Calculated formula: C17 H25 F3 N5 O4 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[NH+](C)(c1ccc(cc1)C1=NN(C(=O)N([N]1)C(C)C)C(C)C)C
• Title of publication: Oxidation of Electron Donor-Substituted Verdazyls: Building Blocks for Molecular Switches.
• Authors of publication: Haller, Benjamin C.; Chambers, Dallas; Cheng, Ran; Chemistruck, Victoria; Hom, Timothy F.; Li, Zhengzheng; Nguyen, Jeffrey; Ichimura, Andrew; Brook, David J. R.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2015
• Journal volume: 119
• Journal issue: 43
• Pages of publication: 10750 - 10760
• a: 16.865 ± 0.0004 Å
• b: 13.1791 ± 0.0002 Å
• c: 19.9462 ± 0.0005 Å
• α: 90°
• β: 90.015 ± 0.003°
• γ: 90°
• Cell volume: 4433.35 ± 0.17 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0675
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No