Information card for entry 4003522

Structure parameters

• Formula: C19 H19 F6 N2 O6 S3
• Calculated formula: C19 H19 F6 N2 O6 S3
• SMILES: N1(c2ccccc2Sc2ccccc12)CCOCCOC.N(=S(=O)([O-])C(F)(F)F)S(=O)(=O)C(F)(F)F
• Title of publication: Quantifying Environmental Effects on the Solution and Solid-State Stability of a Phenothiazine Radical Cation
• Authors of publication: Kaur, Aman Preet; Harris, Oliver C.; Attanayake, N. Harsha; Liang, Zhiming; Parkin, Sean R.; Tang, Maureen H.; Odom, Susan A.
• Journal of publication: Chemistry of Materials
• Year of publication: 2020
• a: 9.1677 ± 0.0002 Å
• b: 16.9681 ± 0.0004 Å
• c: 15.439 ± 0.0003 Å
• α: 90°
• β: 100.766 ± 0.001°
• γ: 90°
• Cell volume: 2359.39 ± 0.09 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0355
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No