Information card for entry 1520440

Structure parameters

• Formula: C26.14 H22.79 B Cl0.79 F2 N3 O3.24
• Calculated formula: C26.14 H22.794 B Cl0.794 F2 N3 O3.241
• SMILES: [B]1(F)(n2c3ccc(cc3c3cc(OC)cc(c23)C2=[N]1/C(=C/N(C)C)c1ccccc21)OC)F.CO.O.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: 13.159 ± 0.005 Å
• b: 12.065 ± 0.004 Å
• c: 15.082 ± 0.006 Å
• α: 90°
• β: 98.075 ± 0.014°
• γ: 90°
• Cell volume: 2370.7 ± 1.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• 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: 0.068
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No