Information card for entry 7055360

Structure parameters

• Formula: C35 H23 B F2 N2
• Calculated formula: C35 H23 B F2 N2
• SMILES: F[B]1(F)[n]2c(c3c(c2=C(c2n1c(c1c2cccc1)c1ccccc1)c1ccccc1)cccc3)c1ccccc1
• 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: 8.9607 ± 0.0014 Å
• b: 10.4013 ± 0.0015 Å
• c: 14.964 ± 0.003 Å
• α: 98.262 ± 0.009°
• β: 106.17 ± 0.006°
• γ: 107.413 ± 0.009°
• Cell volume: 1238.3 ± 0.4 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No