Information card for entry 7061264

Structure parameters

• Formula: C32 H20 B F2 N5 O4
• Calculated formula: C32 H20 B F2 N5 O4
• SMILES: [B]1(F)([n]2c(=Nc3c(c(N(=O)=O)c(n13)c1ccccc1)c1ccccc1)c(c(N(=O)=O)c2c1ccccc1)c1ccccc1)F
• Title of publication: Synthesis and photophysical properties of nitrated aza-BODIPYs
• Authors of publication: Zarcone, Samuel R.; Yarbrough, Hana J.; Neal, Martin J.; Kelly, Jordan C.; Kaczynski, Katie L.; Bloomfield, Aaron J.; Bowers, Geoffrey M.; Montgomery, Thomas D.; Chase, Daniel T.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 9
• Pages of publication: 4483 - 4496
• a: 12.209 ± 0.006 Å
• b: 13.821 ± 0.007 Å
• c: 17.299 ± 0.008 Å
• α: 90°
• β: 109.65 ± 0.012°
• γ: 90°
• Cell volume: 2749 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No