Information card for entry 1516226

Structure parameters

• Formula: C29 H23 B F2 N3 O2
• Calculated formula: C29 H22.5 B F2 N3 O2
• SMILES: F[B]1(F)[n]2c(C)cc(c2=C(c2c3cccnc3c(OC(=O)c3ccccc3)cc2)c2n1c(cc2C)C)C
• Title of publication: Rational Design and Synthesis for Versatile FRET Ratiometric Sensor for Hg2+ and Fe2+: A Flexible 8-Hydroxyquinoline Benzoate Linked Bodipy-Porphyrin Dyad
• Authors of publication: Chen, Yuting; Wan, Liang; Yu, Xiang; Li, Wenjun; Bian, Yongzhong; Jiang, Jianzhuang
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 5774 - 5777
• a: 11.4074 ± 0.001 Å
• b: 25.629 ± 0.003 Å
• c: 16.6602 ± 0.0013 Å
• α: 90°
• β: 106.959 ± 0.007°
• γ: 90°
• Cell volume: 4659 ± 0.8 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: 0.2278
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1502530
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No