Information card for entry 4342710

Structure parameters

• Formula: C25 H25 B N2 O2
• Calculated formula: C25 H25 B N2 O2
• SMILES: O(CC#C)[B]1(OCC#C)[n]2c(cc(c2=C(c2n1c(cc2C)C)c1ccccc1)C)C
• 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: 7.9474 ± 0.0008 Å
• b: 11.8269 ± 0.001 Å
• c: 45.453 ± 0.004 Å
• α: 90°
• β: 92.521 ± 0.006°
• γ: 90°
• Cell volume: 4268.1 ± 0.7 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.1732
• Weighted residual factors for all reflections included in the refinement: 0.1801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No