Information card for entry 1573792

Structure parameters

• Formula: C54 H36 B Cl2 F4 N O
• Calculated formula: C54 H36 B Cl2 F4 N O
• SMILES: [n+]12c(c(c3ccc4C5(c6ccc7ccc(OC)cc7c6c4c3c2c2c(cc1)cccc2)c1ccccc1c1ccccc51)c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Synthesis of highly fluorescent helical quinolizinium salts by a Rh-catalyzed cyclotrimerization/C-H activation sequence.
• Authors of publication: Cadart, Timothée; Feriancová, Lucia; Henke, Petr; Gyepes, Robert; Císařová, Ivana; Kalíková, Květa; Kotora, Martin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 24
• Pages of publication: 4662 - 4665
• a: 15.799 ± 0.0005 Å
• b: 10.5487 ± 0.0003 Å
• c: 24.3174 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4052.7 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No