Information card for entry 1575176

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: 11.0644 ± 0.0002 Å
• b: 15.0753 ± 0.0004 Å
• c: 16.1709 ± 0.0004 Å
• α: 89.004 ± 0.002°
• β: 81.638 ± 0.002°
• γ: 89.699 ± 0.002°
• Cell volume: 2668.2 ± 0.11 ų
• Cell temperature: 292.45 ± 0.1 K
• Ambient diffraction temperature: 292.45 ± 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: 0.0632
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No