Information card for entry 7060219

Structure parameters

• Formula: C22 H25 Er N4 O12 Zn
• Calculated formula: C22 H26 Er N4 O12 Zn
• SMILES: [Er]123456([O]7[Zn]89([O]1c1c(C=[N]9CCCC[N]8=Cc8c7c([O]2C)ccc8)cccc1[O]3C)[O]=C(O6)C)(ON(=[O]4)=O)ON(=[O]5)=O
• Title of publication: Ligand influence versus electronic configuration of d-metal ion in determining the fate of NIR emission from LnIII ions: a case study with CuII, NiII and ZnII complexes
• Authors of publication: Verma, Abhineet; Hossain, S. K. Saddam; Sunkari, Sailaja S.; Reibenspies, Joseph; Saha, Satyen
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 2696 - 2709
• a: 17.803 ± 0.002 Å
• b: 15.1306 ± 0.0019 Å
• c: 20.604 ± 0.003 Å
• α: 90°
• β: 102.025 ± 0.002°
• γ: 90°
• Cell volume: 5428.3 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.032
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No