Information card for entry 7127255

Structure parameters

• Formula: C16 H9 F4 N O
• Calculated formula: C16 H9 F4 N O
• SMILES: N(c1cc(C#C)ccc1)C(=O)c1cc(F)c(C(F)(F)F)cc1
• 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: 26.2128 ± 0.0008 Å
• b: 5.0027 ± 0.0001 Å
• c: 10.2514 ± 0.0003 Å
• α: 90°
• β: 93.435 ± 0.002°
• γ: 90°
• Cell volume: 1341.9 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.0807
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No