Information card for entry 4024880

Structure parameters

• Formula: C21 H21 B F2 N2 O2
• Calculated formula: C21 H21 B F2 N2 O2
• SMILES: [B]1(F)(n2c(cc(C)c2C(c2ccc(OC)cc2)=c2[n]1c(c(c2C)C=O)C)C)F
• Title of publication: β-Formyl-BODIPYs from the Vilsmeier-Haack Reaction
• Authors of publication: Lijuan Jiao; Changjiang Yu; Jilong Li; Zhaoyun Wang; Min Wu; Erhong Hao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 7525 - 7528
• a: 10.9729 ± 0.0017 Å
• b: 13.258 ± 0.002 Å
• c: 13.822 ± 0.002 Å
• α: 90°
• β: 105.06 ± 0.002°
• γ: 90°
• Cell volume: 1941.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0627
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.234
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No