Information card for entry 7226977

Structure parameters

• Formula: C7 H2 Cl F3 O
• Calculated formula: C7 H2 Cl F3 O
• SMILES: ClC(=O)c1cc(F)c(F)c(F)c1
• Title of publication: Energy frameworks and a topological analysis of the supramolecular features in in situ cryocrystallized liquids: tuning the weak interaction landscape via fluorination.
• Authors of publication: Dey, Dhananjay; Bhandary, Subhrajyoti; Thomas, Sajesh P.; Spackman, Mark A.; Chopra, Deepak
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 46
• Pages of publication: 31811 - 31820
• a: 13.4138 ± 0.0005 Å
• b: 5.1617 ± 0.0002 Å
• c: 20.5882 ± 0.0007 Å
• α: 90°
• β: 97.546 ± 0.002°
• γ: 90°
• Cell volume: 1413.14 ± 0.09 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0322
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No