Information card for entry 7227556

Structure parameters

• Formula: C19 H22 B F2 N3 O2
• Calculated formula: C19 H22 B F2 N3 O2
• SMILES: F[B]1(F)[n]2c(c(c(c2=C(c2n1c(c(c2C)C=O)C)/C=C/N(C)C)C)C=O)C
• Title of publication: Managing nucleophilic addition reactions to tune the physical properties of 2-substituted pentamethylBODIPY derivatives
• Authors of publication: Sritharan, S. R.; Hussein, B. A.; Machin, D. D.; El-Aooiti, M. A.; Adjei, J. A.; Singh, J. K.; Pau, J. T. H.; Dhindsa, J. S.; Lough, A. J.; Koivisto, B. D.
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 15
• Pages of publication: 8922
• a: 21.7917 ± 0.0019 Å
• b: 11.2285 ± 0.001 Å
• c: 7.3897 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1808.2 ± 0.3 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1199
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No