Information card for entry 2237267

Structure parameters

• Common name: 3-Chloro-4-fluoroanilinium picrate
• Chemical name: 3-Chloro-4-fluoroanilinium 2,4,6-trinitrophenolate
• Formula: C12 H8 Cl F N4 O7
• Calculated formula: C12 H8 Cl F N4 O7
• SMILES: [O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.Clc1cc([NH3+])ccc1F
• Title of publication: 3-Chloro-4-fluoroanilinium picrate
• Authors of publication: Sarojini, Balladka K.; Narayana, Badiadka; Yathirajan, Hemmige S.; Gerber, Thomas; van Brecht, Benjamin; Betz, Richard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o240
• a: 4.4054 ± 0.0002 Å
• b: 11.9881 ± 0.0005 Å
• c: 13.701 ± 0.0005 Å
• α: 90.057 ± 0.001°
• β: 91.803 ± 0.001°
• γ: 97.743 ± 0.001°
• Cell volume: 716.62 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0459
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes