Information card for entry 1575173

Structure parameters

• Chemical name: 2-(3,5-dimethylpyridin-1-ium-1-yl)-4,4,5,5-tetrafluoro-3-oxocyclopent-1-en-1-olate
• Formula: C12 H9 F4 N O2
• Calculated formula: C12 H9 F4 N O2
• Title of publication: Planarisation or a twist? Using steric engineering to unlock the origin of mechanofluorochromic red-shifts.
• Authors of publication: McDonald, Peter W.; Goerigk, Lars; Ritchie, Chris
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 34
• Pages of publication: 15320 - 15332
• a: 9.977 ± 0.0001 Å
• b: 8.3959 ± 0.0001 Å
• c: 13.3658 ± 0.0002 Å
• α: 90°
• β: 92.807 ± 0.001°
• γ: 90°
• Cell volume: 1118.25 ± 0.02 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No