Information card for entry 7116629

Structure parameters

• Chemical name: a30701b
• Formula: C20 H13 Cl Cu F3 N3 O4 S
• Calculated formula: C20 H13 Cl Cu F3 N3 O4 S
• SMILES: [Cu]12(Cl)[n]3ccccc3c3[n]1c(cc(c3)c1occc1)c1[n]2cccc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: The electronic effects of ligands on metal-coordination geometry: a key role in the visual discrimination of dimethylaminopyridine and its application towards chemo-switch
• Authors of publication: Weiwei Fang; Cong Liu; Jiangbo Chen; Zhengwei Lu; Zhi-Ming Li; Xiaoling Bao; Tao Tu
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 4267
• a: 7.59 ± 0.003 Å
• b: 20.098 ± 0.007 Å
• c: 13.487 ± 0.005 Å
• α: 90°
• β: 94.218 ± 0.004°
• γ: 90°
• Cell volume: 2051.8 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.0548
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No