Information card for entry 4032381

Structure parameters

• Formula: C27 H15 B Br2 Cl2 F2 N2 O3
• Calculated formula: C27 H15 B Br2 Cl2 F2 N2 O3
• SMILES: Brc1c(Cl)c(Oc2ccccc2)n2c1C(Oc1ccccc1)=c1[n](c(Oc3ccccc3)c(Cl)c1Br)[B]2(F)F
• Title of publication: Enhanced Hypsochromic Shifts, Quantum Yield, and π-π Interactions in a meso,β-Heteroaryl-Fused BODIPY.
• Authors of publication: Zhao, Ning; Xuan, Sunting; Fronczek, Frank R.; Smith, Kevin M.; Vicente, M Graça H
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 7
• Pages of publication: 3880 - 3885
• a: 14.0387 ± 0.001 Å
• b: 5.751 ± 0.0004 Å
• c: 16.2336 ± 0.0011 Å
• α: 90°
• β: 98.473 ± 0.005°
• γ: 90°
• Cell volume: 1296.34 ± 0.16 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1175
• Residual factor for significantly intense reflections: 0.1002
• Weighted residual factors for significantly intense reflections: 0.2457
• Weighted residual factors for all reflections included in the refinement: 0.2689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No