Information card for entry 2101555

Structure parameters

• Chemical name: 1,3,4-trifluoro-2-nitrophenothiazine
• Formula: C12 H5 F3 N2 O2 S
• Calculated formula: C12 H5 F3 N2 O2 S
• SMILES: S1c2ccccc2Nc2c(F)c(N(=O)=O)c(F)c(F)c12
• Title of publication: Planarity of nitro-substituted phenothiazines
• Authors of publication: Brock, C. P.; DeLaLuz, P. J.; Golinski, M.; Lloyd, M. A.; Vanaman, T. C.; Watt, D. S.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 713 - 719
• a: 6.9087 ± 0.0007 Å
• b: 11.9009 ± 0.0004 Å
• c: 14.3626 ± 0.0012 Å
• α: 85.715 ± 0.004°
• β: 78.994 ± 0.009°
• γ: 82.86 ± 0.006°
• Cell volume: 1148.6 ± 0.16 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1619
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections: 0.1914
• Weighted residual factors for significantly intense reflections: 0.116
• Goodness-of-fit parameter for all reflections: 1.025
• Goodness-of-fit parameter for significantly intense reflections: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No