Information card for entry 4024906

Structure parameters

• Formula: C16 H11 B F2 N2 O2
• Calculated formula: C16 H11 B F2 N2 O2
• SMILES: O=C(O)c1c(C2=c3[n](ccc3)[B](F)(n3c2ccc3)F)cccc1
• Title of publication: Carboxyl BODIPY Dyes from Bicarboxylic Anhydrides: One-Pot Preparation, Spectral Properties, Photostability, and Biolabeling
• Authors of publication: Dongchuan Wang; Jiangli Fan; Xinqin Gao; Bingshuai Wang; Shiguo Sun; Xiaojun Peng
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 7675 - 7683
• a: 7.2069 ± 0.0006 Å
• b: 13.5133 ± 0.0011 Å
• c: 15.0135 ± 0.0012 Å
• α: 90°
• β: 95.028 ± 0.006°
• γ: 90°
• Cell volume: 1456.5 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.1186
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No