Information card for entry 2241312

Structure parameters

• Chemical name: <i>N</i>-(2,2,2-Trichloro-1-hydroxyethyl)formamide
• Formula: C3 H4 Cl3 N O2
• Calculated formula: C3 H4 Cl3 N O2
• SMILES: ClC(Cl)(Cl)C(O)NC=O
• Title of publication: Crystal structure of <i>N</i>-(2,2,2-trichloro-1-hydroxyethyl)formamide
• Authors of publication: Mariyatra, Mahimaidoss Baby; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: 1501 - 1504
• a: 13.7964 ± 0.0008 Å
• b: 9.0798 ± 0.0007 Å
• c: 12.2453 ± 0.0007 Å
• α: 90°
• β: 114.413 ± 0.004°
• γ: 90°
• Cell volume: 1396.8 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0327
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes