Information card for entry 1515711

Structure parameters

• Formula: C20 H21 B F2 N2 O0
• Calculated formula: C20 H21 B F2 N2
• SMILES: Cc1cc(C)c2C(=c3c(cc(C)[n]3[B](n12)(F)F)C)c1ccc(cc1)C
• 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: 11.882 ± 0.003 Å
• b: 8.409 ± 0.002 Å
• c: 44.412 ± 0.01 Å
• α: 90°
• β: 91.766 ± 0.004°
• γ: 90°
• Cell volume: 4435.4 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1302
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1882
• Weighted residual factors for all reflections included in the refinement: 0.2155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No