Information card for entry 4022043

Structure parameters

• Formula: C29 H20 B Cl2 N O8
• Calculated formula: C29 H20 B Cl2 N O8
• SMILES: [B]12(c3c(C[N]1(Cc1c4c(cc(c1O2)Cl)C1(c2cc(c(cc2O4)O)Cl)c2ccccc2C(=O)O1)C)cccc3)O.O.O
• Title of publication: A New Fluorescein Derivative Bearing a Boronic Acid Group as a Fluorescent Chemosensor for Fluoride Ion
• Authors of publication: K. M. K. Swamy; Yoon Ju Lee; Han Na Lee; Jihyun Chun; Youngmee Kim; Sung-Jin Kim; Juyoung Yoon
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8626 - 8628
• a: 12.701 ± 0.003 Å
• b: 14.224 ± 0.003 Å
• c: 15.263 ± 0.003 Å
• α: 90°
• β: 91.56 ± 0.03°
• γ: 90°
• Cell volume: 2756.2 ± 0.9 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: 0.2762
• Residual factor for significantly intense reflections: 0.1112
• Weighted residual factors for significantly intense reflections: 0.2902
• Weighted residual factors for all reflections included in the refinement: 0.3784
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No