Information card for entry 7226976

Structure parameters

• Formula: C7 H3 Cl F2 O
• Calculated formula: C7 H3 Cl F2 O
• SMILES: ClC(=O)c1cc(F)cc(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: 3.7798 ± 0.0004 Å
• b: 18.113 ± 0.0013 Å
• c: 10.051 ± 0.0008 Å
• α: 90°
• β: 95.479 ± 0.004°
• γ: 90°
• Cell volume: 684.98 ± 0.1 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: 0.0296
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No