Information card for entry 4503928

Structure parameters

• Formula: C8 H4 Br F3 O
• Calculated formula: C8 H4 Br F3 O
• SMILES: FC(F)(F)C(=O)c1cc(Br)ccc1
• Title of publication: Variability in Halogen Interactions: In situ Cryocrystallization of Low Melting Substituted Trifluoroacetophenones
• Authors of publication: Chopra, Deepak; Thiruvenkatam, Vijay; Manjunath, S. G.; Guru Row, Tayur N.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 868
• a: 4.5037 ± 0.0017 Å
• b: 14.915 ± 0.006 Å
• c: 12.927 ± 0.005 Å
• α: 90°
• β: 90.456 ± 0.006°
• γ: 90°
• Cell volume: 868.3 ± 0.6 ų
• Cell temperature: 175 ± 2 K
• Ambient diffraction temperature: 175 ± 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: 0.049
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No