Information card for entry 1520445

Structure parameters

• Formula: C23 H18 B F2 N3
• Calculated formula: C23 H18 B F2 N3
• SMILES: F[B]1(F)n2c3c(cccc3c3c2cccc3)C2=[N]1/C(=C/N(C)C)c1c2cccc1
• 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: 9.594 ± 0.002 Å
• b: 8.7428 ± 0.0017 Å
• c: 21.526 ± 0.006 Å
• α: 90°
• β: 100.795 ± 0.008°
• γ: 90°
• Cell volume: 1773.6 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No