Information card for entry 1515713

Structure parameters

• Formula: C17 H14 B F2 N3 O2
• Calculated formula: C17 H14 B F2 N3 O2
• SMILES: F[B]1([n]2c(=C(c3ccc(N(=O)=O)cc3)c3n1c(C)cc3)ccc2C)F
• 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: 6.4804 ± 0.0007 Å
• b: 8.3217 ± 0.0009 Å
• c: 14.6304 ± 0.0016 Å
• α: 80.583 ± 0.002°
• β: 84.666 ± 0.002°
• γ: 85.576 ± 0.002°
• Cell volume: 773.44 ± 0.15 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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: 0.0445
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No