Information card for entry 4342711

Structure parameters

• Formula: C23 H28 B N2 O4.5
• Calculated formula: C23 H28 B N2 O4.5
• SMILES: O(C)[B]1(OC)[n]2c(cc(c2=C(c2n1c(cc2C)C)c1ccc(cc1)C(=O)OC)C)C.O
• Title of publication: Synthesis and Reactivity of 4,4-Dialkoxy-BODIPYs: An Experimental and Computational Study.
• Authors of publication: Nguyen, Alex L.; Bobadova-Parvanova, Petia; Hopfinger, Melissa; Fronczek, Frank R.; Smith, Kevin M.; Vicente, M Graça H
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 3228 - 3236
• a: 7.631 ± 0.0006 Å
• b: 15.4871 ± 0.0012 Å
• c: 19.4805 ± 0.0016 Å
• α: 72.585 ± 0.004°
• β: 84.215 ± 0.004°
• γ: 89.809 ± 0.004°
• Cell volume: 2184.7 ± 0.3 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0891
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1828
• Weighted residual factors for all reflections included in the refinement: 0.1955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No