Information card for entry 1556226

Structure parameters

• Formula: C20 H19 B F2 N2 O
• Calculated formula: C20 H19 B F2 N2 O
• SMILES: c1(ccc2C(=c3ccc(C)[n]3[B](F)(F)n12)/C=C/c1ccc(cc1)OC)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: 7.4834 ± 0.0004 Å
• b: 10.5795 ± 0.0004 Å
• c: 11.2482 ± 0.0005 Å
• α: 91.434 ± 0.003°
• β: 98.156 ± 0.004°
• γ: 105.154 ± 0.004°
• Cell volume: 849.07 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0374
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No