Information card for entry 7055361

Structure parameters

• Formula: C35 H21 B F2 N4 O4
• Calculated formula: C35 H21 B F2 N4 O4
• SMILES: F[B]1(F)[n]2c(c3ccccc3c2=C(c2n1c(c1c2cccc1)c1ccc(N(=O)=O)cc1)c1ccccc1)c1ccc(N(=O)=O)cc1
• Title of publication: Synthesis and spectroscopic properties of β,β'-dibenzo-3,5,8-triaryl-BODIPYs.
• Authors of publication: Meng, Qianli; Fronczek, Frank R.; Vicente, M Graça H
• Journal of publication: New journal of chemistry = Nouveau journal de chimie
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 5740 - 5751
• a: 12.2985 ± 0.0006 Å
• b: 12.9578 ± 0.0006 Å
• c: 18.4622 ± 0.0009 Å
• α: 90°
• β: 108.407 ± 0.002°
• γ: 90°
• Cell volume: 2791.6 ± 0.2 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 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: 0.0748
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No