Information card for entry 4342708

Structure parameters

• Formula: C23 H29 B N2 O2
• Calculated formula: C23 H29 B N2 O2
• SMILES: [B]1([n]2c(cc(c2=C(c2ccccc2)c2c(cc(C)n12)C)C)C)(OCC)OCC
• 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: 9.1588 ± 0.0004 Å
• b: 11.485 ± 0.0007 Å
• c: 10.1066 ± 0.0004 Å
• α: 90°
• β: 96.86 ± 0.002°
• γ: 90°
• Cell volume: 1055.49 ± 0.09 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No