Information card for entry 7060137

Structure parameters

• Formula: C50 H36 N6 O2 S2 Zn
• Calculated formula: C50 H36 N6 O2 S2 Zn
• SMILES: [Zn]12(Oc3c(C=[N]2c2ccccc2)cc(/N=N/c2c(Sc4ccccc4)cccc2)cc3)Oc2ccc(/N=N/c3c(Sc4ccccc4)cccc3)cc2C=[N]1c1ccccc1
• Title of publication: Solid state emissive azo-Schiff base ligands and their Zn(ii) complexes: acidochromism and photoswitching behaviour
• Authors of publication: Kumar, Yogesh; Singh, Vishwa Deepak; Dwivedi, Bhupendra Kumar; Singh, Nikhil Kumar; Pandey, Daya Shankar
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 1
• Pages of publication: 199 - 207
• a: 19.902 ± 0.005 Å
• b: 9.306 ± 0.002 Å
• c: 25.052 ± 0.005 Å
• α: 90°
• β: 110.827 ± 0.007°
• γ: 90°
• Cell volume: 4336.7 ± 1.7 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 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: 0.1055
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.1768
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8799
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No