Information card for entry 7055357

Structure parameters

• Formula: C38 H31 B Cl2 F2 N4
• Calculated formula: C38 H31 B Cl2 F2 N4
• SMILES: F[B]1(F)[n]2c(c3CCCCc3c2=C(c2n1c(c1c2CCCC1)c1ccc(cc1)C#N)c1ccccc1)c1ccc(cc1)C#N.ClCCl
• 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: 9.7694 ± 0.0008 Å
• b: 13.1321 ± 0.001 Å
• c: 13.2027 ± 0.0008 Å
• α: 93.757 ± 0.005°
• β: 104.793 ± 0.004°
• γ: 102.323 ± 0.004°
• Cell volume: 1587 ± 0.2 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1145
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No