Information card for entry 1520439

Structure parameters

• Formula: C26 H18 B Cl2 F8 N3
• Calculated formula: C26 H18 B Cl2 F8 N3
• SMILES: FC(F)(F)c1ccc2n3c4c(c2c1)cc(cc4C1=[N](/C(c2c1cccc2)=C/N(C)C)[B]3(F)F)C(F)(F)F.C(Cl)Cl
• 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: 7.923 ± 0.003 Å
• b: 11.039 ± 0.004 Å
• c: 27.77 ± 0.012 Å
• α: 90°
• β: 96.981 ± 0.014°
• γ: 90°
• Cell volume: 2410.8 ± 1.6 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: 0.0569
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No