Information card for entry 4101779

Structure parameters

• Formula: C22 H25 Cl2 N5 O10 Zn
• Calculated formula: C22 H25 Cl2 N5 O10 Zn
• SMILES: [Zn]123([O]=C(Nc4ccccc4)C[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: Zn2±Triggered Amide Tautomerization Produces a Highly Zn2±Selective, Cell-Permeable, and Ratiometric Fluorescent Sensor
• Authors of publication: Zhaochao Xu; Kyung-Hwa Baek; Ha Na Kim; Jingnan Cui; Xuhong Qian; David R. Spring; Injae Shin; Juyoung Yoon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 601 - 610
• a: 21.3422 ± 0.0003 Å
• b: 13.3525 ± 0.0002 Å
• c: 19.5085 ± 0.0003 Å
• α: 90°
• β: 102.279 ± 0.001°
• γ: 90°
• Cell volume: 5432.19 ± 0.14 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No