Information card for entry 1515714

Structure parameters

• Formula: C20 H15 B Cl2 F2 N3 O2
• Calculated formula: C20 H20 B Cl2 F2 N3 O2
• SMILES: F[B]1(F)[n]2c(=C(c3ccc(N(=O)=O)cc3)c3n1c(cc3C)C)c(C)cc2C.ClCCl
• Title of publication: Modulation of the spectroscopic property of Bodipy derivates through tuning the molecular configuration.
• Authors of publication: Chen, Yuting; Wan, Liang; Zhang, Daopeng; Bian, Yongzhong; Jiang, Jianzhuang
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2011
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 1030 - 1038
• a: 8.3449 ± 0.0007 Å
• b: 11.6005 ± 0.0008 Å
• c: 12.081 ± 0.0008 Å
• α: 100.343 ± 0.006°
• β: 97.027 ± 0.006°
• γ: 111.076 ± 0.007°
• Cell volume: 1051.05 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.1953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No