Information card for entry 4024905

Structure parameters

• Formula: C16 H14 B F2 N3 O4
• Calculated formula: C16 H14 B F2 N3 O4
• SMILES: [B]1(F)(F)n2cccc2C(CCC(=O)ON2C(=O)CCC2=O)=c2ccc[n]12
• 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: 6.614 ± 0.004 Å
• b: 9.211 ± 0.006 Å
• c: 13.474 ± 0.009 Å
• α: 89.016 ± 0.009°
• β: 89.595 ± 0.008°
• γ: 83.854 ± 0.009°
• Cell volume: 816 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No