Information card for entry 1556222

Structure parameters

• Formula: C25 H30 B F2 N3 O2
• Calculated formula: C23.858 H26.574 B F2 N3 O1.429
• SMILES: [B]1(F)(F)[n]2c(cc(c2=C(/C=C/c2ccc(cc2)NC(=O)C)c2n1c(C)cc2C)C)C.OCC
• 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: 11.1938 ± 0.0004 Å
• b: 12.4627 ± 0.0003 Å
• c: 18.0716 ± 0.0007 Å
• α: 73.603 ± 0.002°
• β: 80.954 ± 0.003°
• γ: 72.955 ± 0.002°
• Cell volume: 2304.67 ± 0.14 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: 0.0538
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No