Information card for entry 1556224

Structure parameters

• Formula: C23 H24 B F2 N3 O
• Calculated formula: C23 H24 B F2 N3 O
• SMILES: F[B]1(F)[n]2c(c(c(CC)c2C)C)=C(/C=C/c2ccc(NC(=O)C)cc2)c2n1ccc2
• Title of publication: 8-Functionalization of alkyl-substituted-3,8-dimethyl BODIPYs by Knoevenagel condensation.
• Authors of publication: Palao, Eduardo; Agarrabeitia, Antonia R.; Bañuelos-Prieto, Jorge; Lopez, Teresa Arbeloa; Lopez-Arbeloa, Iñigo; Armesto, Diego; Ortiz, Maria J.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 4454 - 4457
• a: 26.6729 ± 0.001 Å
• b: 7.6463 ± 0.0002 Å
• c: 22.0381 ± 0.0007 Å
• α: 90°
• β: 117.842 ± 0.004°
• γ: 90°
• Cell volume: 3974.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No