Information card for entry 4334830

Structure parameters

• Formula: C24.33333 H24 Br Cl2 N7.66667 O8 Zn
• Calculated formula: C24.3333 H24 Br Cl2 N7.66667 O8 Zn
• SMILES: [Zn]123([n]4ccccc4C[N]1(Cc1cccc[n]21)Cc1cn(c2ccc(cc2)Br)n[n]31)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].C(#N)C
• Title of publication: Integrated and Passive 1,2,3-Triazolyl Groups in Fluorescent Indicators for Zinc(II) Ions: Thermodynamic and Kinetic Evaluations
• Authors of publication: J. Tyler Simmons; John R. Allen; Deborah R. Morris; Ronald J. Clark; Cathy W. Levenson; Michael W. Davidson; Lei Zhu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 5838 - 5850
• a: 13.0713 ± 0.0009 Å
• b: 12.6041 ± 0.0009 Å
• c: 54.691 ± 0.004 Å
• α: 90°
• β: 93.039 ± 0.001°
• γ: 90°
• Cell volume: 8997.8 ± 1.1 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• 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: 0.0698
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1925
• Weighted residual factors for all reflections included in the refinement: 0.1959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.585
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No