Information card for entry 1575182

Structure parameters

• Chemical name: 9-(pyridin-4-yl)-9H-carbazole
• Formula: C17 H12 N2
• Calculated formula: C17 H12 N2
• 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: 8.5533 ± 0.00004 Å
• b: 12.55218 ± 0.00007 Å
• c: 23.37782 ± 0.00014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2509.9 ± 0.02 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No