Information card for entry 1556227

Structure parameters

• Formula: C22 H23 B F2 N2 O
• Calculated formula: C22 H23 B F2 N2 O
• SMILES: F[B]1(F)[n]2c(=C(/C=C/c3ccc(cc3)OC)c3n1c(cc3C)C)c(cc2C)C
• 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: 11.2478 ± 0.0001 Å
• b: 18.8922 ± 0.0002 Å
• c: 9.1309 ± 0.0001 Å
• α: 90°
• β: 100.168 ± 0.001°
• γ: 90°
• Cell volume: 1909.8 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0369
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No