Information card for entry 1520371

Structure parameters

• Formula: C6 H3 Cl F3 N O
• Calculated formula: C6 H3 Cl F3 N O
• SMILES: c1c(cc(c(=O)[nH]1)Cl)C(F)(F)F
• Title of publication: C6H3ClF3NO
• Authors of publication: Taylor, P. G.; Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 700
• a: 10.8836 ± 0.0011 Å
• b: 8.4697 ± 0.0009 Å
• c: 7.9738 ± 0.0007 Å
• α: 90°
• β: 102.651 ± 0.006°
• γ: 90°
• Cell volume: 717.19 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0826
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No