Information card for entry 7059708

Structure parameters

• Formula: C16 H11 Cl6 F6 N S Sb
• Calculated formula: C16 H11 Cl6 F6 N S Sb
• SMILES: N1(c2c(Sc3c1ccc(c3)C(F)(F)F)cc(cc2)C(F)(F)F)CC.[Sb](Cl)(Cl)(Cl)(Cl)(Cl)[Cl-]
• Title of publication: Improved synthesis of N-ethyl-3,7-bis(trifluoromethyl)phenothiazine
• Authors of publication: Ergun, Selin; Casselman, Matthew D.; Kaur, Aman Preet; Attanayake, N. Harsha; Parkin, Sean R.; Odom, Susan A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 26
• Pages of publication: 11349 - 11355
• a: 9.7969 ± 0.0002 Å
• b: 26.2133 ± 0.0006 Å
• c: 10.1713 ± 0.0002 Å
• α: 90°
• β: 115.865 ± 0.0008°
• γ: 90°
• Cell volume: 2350.42 ± 0.09 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 7
• 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: 0.0391
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No