Information card for entry 1501709

Structure parameters

• Formula: C16 H18 Cl2 N4 O11
• Calculated formula: C16 H18 Cl2 N4 O11
• SMILES: Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O(C(=O)Cn1n[nH+]c(c1)COc1cccc2c1[nH+]ccc2)CC
• Title of publication: Solvent dependent fluorescent properties of a 1,2,3-triazole linked 8-hydroxyquinoline chemosensor: tunable detection from zinc(II) to iron(III) in the CH3CN/H2O system.
• Authors of publication: Hao, Erhong; Meng, Ting; Zhang, Min; Pang, Weidong; Zhou, Yunyou; Jiao, Lijuan
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2011
• Journal volume: 115
• Journal issue: 29
• Pages of publication: 8234 - 8241
• a: 16.8233 ± 0.0004 Å
• b: 6.6778 ± 0.0002 Å
• c: 18.9912 ± 0.0004 Å
• α: 90°
• β: 101.312 ± 0.002°
• γ: 90°
• Cell volume: 2092.07 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No