Information card for entry 1515709

Structure parameters

• Formula: C17 H16 B F2 N3
• Calculated formula: C17 H16 B F2 N3
• SMILES: c1c2n([B](F)(F)[n]3c(=C2c2ccc(N)cc2)ccc3C)c(C)c1
• 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: 9.935 ± 0.005 Å
• b: 23.9 ± 0.005 Å
• c: 13.513 ± 0.005 Å
• α: 90 ± 0.005°
• β: 103.184 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3124 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0569
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No