Information card for entry 7155794

Structure parameters

• Formula: C44 H39 B Cl2 N2 S
• Calculated formula: C44 H39 B Cl2 N2 S
• SMILES: c12ccccc1sc1c3cc(cc4c3n(c3c4cc(cc3)C(C)(C)C)[B](C#Cc3ccccc3)(C#Cc3ccccc3)[n]21)C(C)(C)C.ClCCl
• Title of publication: Carbazole-based BODIPYs with ethynyl substituents at the boron center: solid-state excimer fluorescence in the VIS/NIR region
• Authors of publication: Maeda, Chihiro; Nagahata, Keiji; Ema, Tadashi
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 12.213 ± 0.004 Å
• b: 13.215 ± 0.007 Å
• c: 13.236 ± 0.009 Å
• α: 119.751 ± 0.018°
• β: 96.382 ± 0.014°
• γ: 91.1942 ± 0.0013°
• Cell volume: 1836 ± 1.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No