Information card for entry 2016707

Structure parameters

• Chemical name: 6-nitro-2-(trichloromethyl)quinoline
• Formula: C10 H5 Cl3 N2 O2
• Calculated formula: C10 H5 Cl3 N2 O2
• SMILES: n1c(ccc2cc(ccc12)N(=O)=O)C(Cl)(Cl)Cl
• Title of publication: Nitrated isomers of 2-(trichloromethyl)quinoline
• Authors of publication: Sopková-de Oliveira Santos, Jana; Verhaeghe, Pierre; Lohier, Jean-François; Rathelot, Pascal; Vanelle, Patrice; Rault, Sylvain
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o441 - o444
• a: 16.764 ± 0.003 Å
• b: 5.5177 ± 0.0011 Å
• c: 12.313 ± 0.003 Å
• α: 90°
• β: 104.73 ± 0.03°
• γ: 90°
• Cell volume: 1101.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0568
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes