Information card for entry 4503926

Structure parameters

• Formula: C8 H4 Cl F3 O
• Calculated formula: C8 H4 Cl F3 O
• SMILES: Clc1ccc(C(=O)C(F)(F)F)cc1
• 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: 7.478 ± 0.003 Å
• b: 9.884 ± 0.004 Å
• c: 11.222 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 829.4 ± 0.6 ų
• Cell temperature: 175 ± 2 K
• Ambient diffraction temperature: 175 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No