Information card for entry 2239330

Structure parameters

• Chemical name: (<i>Z</i>)-<i>N</i>-[1-(Aziridin-1-yl)-2,2,2-trifluoroethylidene]-4-bromoaniline
• Formula: C10 H8 Br F3 N2
• Calculated formula: C10 H8 Br F3 N2
• SMILES: FC(C(=N/c1ccc(cc1)Br)/N1CC1)(F)F
• Title of publication: (<i>Z</i>)-<i>N</i>-[1-(Aziridin-1-yl)-2,2,2-trifluoroethylidene]-4-bromoaniline
• Authors of publication: Bunev, Alexander S.; Vasiliev, Maksim A.; Ostapenko, Gennady I.; Peregudov, Alexander S.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: o550
• a: 11.642 ± 0.002 Å
• b: 8.5455 ± 0.0016 Å
• c: 11.846 ± 0.002 Å
• α: 90°
• β: 116.106 ± 0.003°
• γ: 90°
• Cell volume: 1058.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes