Information card for entry 2101553

Structure parameters

• Chemical name: 10-(4-chlorobutyl)-1,3,4-trifluoro-2-nitrophenothiazine
• Formula: C16 H12 Cl F3 N2 O2 S
• Calculated formula: C16 H12 Cl F3 N2 O2 S
• SMILES: ClCCCCN1c2c(Sc3c(F)c(F)c(N(=O)=O)c(F)c13)cccc2
• 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: 6.0144 ± 0.0005 Å
• b: 22.4675 ± 0.0016 Å
• c: 12.0544 ± 0.0005 Å
• α: 90°
• β: 91.224 ± 0.005°
• γ: 90°
• Cell volume: 1628.52 ± 0.19 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 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: 0.0948
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.1067
• Weighted residual factors for significantly intense reflections: 0.088
• Goodness-of-fit parameter for all reflections: 1.018
• Goodness-of-fit parameter for significantly intense reflections: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes