Information card for entry 7055356

Structure parameters

• Formula: C35 H29 B F2 N4 O4
• Calculated formula: C35 H29 B F2 N4 O4
• SMILES: [B]1(F)(n2c(c3CCCCc3c2C(c2ccccc2)=c2c3c(c([n]12)c1ccc(N(=O)=O)cc1)CCCC3)c1ccc(N(=O)=O)cc1)F
• 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: 15.788 ± 0.0006 Å
• b: 12.5007 ± 0.0006 Å
• c: 15.9397 ± 0.0007 Å
• α: 90°
• β: 116.931 ± 0.004°
• γ: 90°
• Cell volume: 2804.7 ± 0.2 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No