Information card for entry 1520444

Structure parameters

• Formula: C50.45 H44.9 B Cl2.9 F2 N3
• Calculated formula: C50.45 H44.9 B Cl2.9 F2 N3
• Title of publication: Carbazole-Based Boron Dipyrromethenes (BODIPYs): Facile Synthesis, Structures, and Fine-Tunable Optical Properties.
• Authors of publication: Maeda, Chihiro; Todaka, Takumi; Ema, Tadashi
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 12
• Pages of publication: 3090 - 3093
• a: 8.0911 ± 0.0018 Å
• b: 21.853 ± 0.005 Å
• c: 25.007 ± 0.006 Å
• α: 90°
• β: 97.291 ± 0.006°
• γ: 90°
• Cell volume: 4385.9 ± 1.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1108
• Residual factor for significantly intense reflections: 0.0935
• Weighted residual factors for significantly intense reflections: 0.2579
• Weighted residual factors for all reflections included in the refinement: 0.2764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No