Information card for entry 4342709

Structure parameters

• Formula: C25 H33 B N2 O2
• Calculated formula: C25 H33 B N2 O2
• SMILES: O(C(C)C)[B]1(OC(C)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: 9.0299 ± 0.0011 Å
• b: 16.252 ± 0.002 Å
• c: 16.2554 ± 0.0019 Å
• α: 90°
• β: 102.241 ± 0.007°
• γ: 90°
• Cell volume: 2331.3 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1364
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No