Information card for entry 7155791

Structure parameters

• Formula: C36 H23 B Cl2 N2 S
• Calculated formula: C36 H23 B Cl2 N2 S
• SMILES: n12[B]([n]3c(sc4ccccc34)c3c2c(c2ccccc12)ccc3)(C#Cc1ccccc1)C#Cc1ccccc1.C(Cl)Cl
• 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: 10.523 ± 0.003 Å
• b: 11.578 ± 0.003 Å
• c: 12.402 ± 0.006 Å
• α: 97.23 ± 0.011°
• β: 102.026 ± 0.015°
• γ: 100.544 ± 0.003°
• Cell volume: 1431.6 ± 0.9 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: 0.0369
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No