Information card for entry 7227557

Structure parameters

• Formula: C21 H27 B F2 N2 O
• Calculated formula: C21 H27 B F2 N2 O
• SMILES: F[B]1(F)[n]2c(=C(c3n1c(c(c3C)/C=C/C(=O)CC(C)C)C)C)c(cc2C)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: 8.5314 ± 0.0008 Å
• b: 10.7672 ± 0.0009 Å
• c: 21.276 ± 0.002 Å
• α: 90°
• β: 96.381 ± 0.007°
• γ: 90°
• Cell volume: 1942.3 ± 0.3 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No