Information card for entry 4334829

Structure parameters

• Formula: C42 H38 Br2 Cl2 N12 O8 Zn
• Calculated formula: C42 H38 Br2 Cl2 N12 O8 Zn
• SMILES: C1c2cccc[n]2[Zn]234([N]1(Cc1n(c5ccc(Br)cc5)nnc1)Cc1cccc[n]21)[n]1ccccc1C[N]3(Cc1cccc[n]41)Cc1n(nnc1)c1ccc(Br)cc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• 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: 15.4186 ± 0.0008 Å
• b: 15.5711 ± 0.0009 Å
• c: 19.5258 ± 0.0011 Å
• α: 90°
• β: 106.456 ± 0.001°
• γ: 90°
• Cell volume: 4495.8 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• 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: 0.0399
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No