Information card for entry 1520442

Structure parameters

• Formula: C35.79 H27.57 B Cl1.57 F2 N3
• Calculated formula: C35.7854 H27.5708 B Cl1.5708 F2 N3
• SMILES: ClCCl.F[B]1(F)n2c3c(C4=[N]1/C(=C/N(C)C)c1c4cccc1)cc(c1ccccc1)cc3c1cc(c3ccccc3)ccc21
• 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: 33.021 ± 0.012 Å
• b: 10.588 ± 0.004 Å
• c: 23.034 ± 0.008 Å
• α: 90°
• β: 132.89 ± 0.005°
• γ: 90°
• Cell volume: 5900 ± 4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No