Information card for entry 2202209

Structure parameters

• Common name: 1-Methyl-2-trichloroacetyl-4-nitropyrrole
• Chemical name: 1-Methyl-4-nitro-2-(trichloroacetyl)pyrrole
• Formula: C7 H5 Cl3 N2 O3
• Calculated formula: C7 H5 Cl3 N2 O3
• SMILES: O=N(c1cc(n(c1)C)C(=O)C(Cl)(Cl)Cl)=O
• Title of publication: 1-Methyl-4-nitro-2-(trichloroacetyl)pyrrole
• Authors of publication: Lu, Liping; Zhou Chengyong; Zhang, Guocai; Zhu, Miaoli; Yang, Pin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o478 - o479
• a: 11.59 ± 0.004 Å
• b: 10.603 ± 0.003 Å
• c: 16.935 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2081.1 ± 1.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes