Information card for entry 7155793

Structure parameters

• Formula: C29 H27 B N4 S
• Calculated formula: C29 H27 B N4 S
• SMILES: s1c2[n](c3ccccc13)[B](n1c3c(cc(cc23)C(C)(C)C)c2cc(ccc12)C(C)(C)C)(C#N)C#N
• 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: 11.733 ± 0.003 Å
• b: 9.921 ± 0.002 Å
• c: 21.775 ± 0.005 Å
• α: 90°
• β: 94.847 ± 0.009°
• γ: 90°
• Cell volume: 2525.6 ± 1 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: 0.0386
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No