Information card for entry 7055359

Structure parameters

• Formula: C52 H45 B Cl2 F2 N2 O4
• Calculated formula: C52 H45 B Cl2 F2 N2 O4
• SMILES: F[B]1(F)[n]2c(c3CCCCc3c2=C(c2n1c(c1c2CCCC1)c1ccc(cc1)C(=O)OCc1ccccc1)c1ccccc1)c1ccc(cc1)C(=O)OCc1ccccc1.C(Cl)Cl
• 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: 9.5919 ± 0.0002 Å
• b: 34.432 ± 0.0006 Å
• c: 13.4607 ± 0.0002 Å
• α: 90°
• β: 107.899 ± 0.001°
• γ: 90°
• Cell volume: 4230.47 ± 0.13 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No