Information card for entry 7155792

Structure parameters

• Formula: C45 H51 B N2 S
• Calculated formula: C45 H51 B N2 S
• SMILES: c12ccccc1sc1c3cc(cc4c3n(c3c4cc(cc3)C(C)(C)C)[B]([n]21)(c1ccccc1)c1ccccc1)C(C)(C)C.CCCCCC
• 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: 10.337 ± 0.002 Å
• b: 25.595 ± 0.005 Å
• c: 14.097 ± 0.003 Å
• α: 90°
• β: 97.574 ± 0.005°
• γ: 90°
• Cell volume: 3697.2 ± 1.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No