Information card for entry 1575177

Structure parameters

• Chemical name: 2-(4-(9H-carbazol-9-yl)pyridin-1-ium-1-yl)-4,4,5,5-tetrafluoro-3-oxocyclopent-1-en-1-olate
• Formula: C66 H36 F12 N6 O6
• Calculated formula: C66 H36 F12 N6 O6
• 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: 10.8897 ± 0.0002 Å
• b: 15.0104 ± 0.0002 Å
• c: 16.1121 ± 0.0002 Å
• α: 89.101 ± 0.001°
• β: 81.495 ± 0.001°
• γ: 88.995 ± 0.001°
• Cell volume: 2604.07 ± 0.07 ų
• Cell temperature: 122.99 ± 0.1 K
• Ambient diffraction temperature: 122.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No