Information card for entry 7156830

Structure parameters

• Chemical name: 2017
• Formula: C1.69 H1.38 B0.12 F0.25 N0.25
• Calculated formula: C1.6875 H1.375 B0.125 F0.25 N0.25
• Title of publication: Highly regioselective α-formylation and α-acylation of BODIPY dyes via tandem cross-dehydrogenative coupling with in situ deprotection.
• Authors of publication: Lv, Fan; Yu, Yang; Hao, Erhong; Yu, Changjiang; Wang, Hua; Boens, Noël; Jiao, Lijuan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 20
• Pages of publication: 5121 - 5128
• a: 12.522 ± 0.003 Å
• b: 15.93 ± 0.004 Å
• c: 13.262 ± 0.003 Å
• α: 90°
• β: 114.631 ± 0.003°
• γ: 90°
• Cell volume: 2404.7 ± 1 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 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: 0.1884
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.2292
• Weighted residual factors for all reflections included in the refinement: 0.2878
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No