Information card for entry 4003520

Structure parameters

• Formula: C17 H19 Cl N O6 S
• Calculated formula: C17 H19 Cl N O6 S
• SMILES: S1c2c(N(c3c1cccc3)CCOCCOC)cccc2.Cl(=O)(=O)(=O)[O-]
• 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: 7.0156 ± 0.0005 Å
• b: 12.6773 ± 0.0008 Å
• c: 19.2635 ± 0.0009 Å
• α: 90°
• β: 96.856 ± 0.002°
• γ: 90°
• Cell volume: 1701.02 ± 0.18 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: 0.036
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No