Information card for entry 7127257

Structure parameters

• Formula: C16 H9 F4 N O
• Calculated formula: C16 H9 F4 N O
• SMILES: c1(NC(=O)c2cc(F)c(cc2)C(F)(F)F)cc(ccc1)C#C
• Title of publication: The mechanism of bending in a plastically flexible crystal.
• Authors of publication: Bhandary, Subhrajyoti; Thompson, Amy J.; McMurtrie, John C.; Clegg, Jack K.; Ghosh, Peuli; Mangalampalli, S. R. N. Kiran; Takamizawa, Satoshi; Chopra, Deepak
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 84
• Pages of publication: 12841 - 12844
• a: 26.219 ± 0.005 Å
• b: 5.009 ± 0.001 Å
• c: 10.26 ± 0.002 Å
• α: 90°
• β: 93.4 ± 0.03°
• γ: 90°
• Cell volume: 1345.1 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1346
• Residual factor for significantly intense reflections: 0.1265
• Weighted residual factors for significantly intense reflections: 0.3334
• Weighted residual factors for all reflections included in the refinement: 0.3447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.710753 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No