Information card for entry 7155796

Structure parameters

• Formula: C54 H41 B N2 O S
• Calculated formula: C54 H41 B N2 O S
• 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: 11.071 ± 0.003 Å
• b: 12.31 ± 0.004 Å
• c: 15.729 ± 0.005 Å
• α: 99.083 ± 0.014°
• β: 96.913 ± 0.009°
• γ: 99.963 ± 0.009°
• Cell volume: 2060.6 ± 1.1 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: 0.0708
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1748
• Weighted residual factors for all reflections included in the refinement: 0.1792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No