Information card for entry 4342712

Structure parameters

• Formula: C39 H39 B N8 O2
• Calculated formula: C39 H39 B N8 O2
• SMILES: [B]1([n]2c(cc(c2=C(c2n1c(cc2C)C)c1ccccc1)C)C)(OCc1nnn(c1)Cc1ccccc1)OCc1nnn(c1)Cc1ccccc1
• 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: 11.1659 ± 0.0008 Å
• b: 16.0899 ± 0.0012 Å
• c: 19.5309 ± 0.0013 Å
• α: 90.127 ± 0.005°
• β: 92.245 ± 0.005°
• γ: 96.332 ± 0.005°
• Cell volume: 3484.7 ± 0.4 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 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: 0.0688
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No