Information card for entry 2006067

Structure parameters

• Formula: C12 H12 F3 N3 O3
• Calculated formula: C12 H12 F3 N3 O3
• SMILES: N1(CCCC1)c1ccc(cc1NC(=O)C(F)(F)F)N(=O)=O
• Title of publication: <i>N</i>-(5-Nitro-2-pyrrolidinylphenyl)trifluoroacetamide
• Authors of publication: Yanes, C.; Torres, M.; López-Rodríguez, M.; Núñez, P.; Brito, I.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 492 - 493
• a: 8.192 ± 0.003 Å
• b: 19.278 ± 0.005 Å
• c: 16.952 ± 0.002 Å
• α: 90°
• β: 100.2 ± 0.2°
• γ: 90°
• Cell volume: 2635 ± 2 ų
• Cell temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.137
• Goodness-of-fit parameter for significantly intense reflections: 0.635
• Diffraction radiation wavelength: 1.54055 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No