Information card for entry 7225030

Structure parameters

• Formula: C22 H20 N6 O2 S2 Zn
• Calculated formula: C22 H20 N6 O2 S2 Zn
• SMILES: c1ccc([N]2[Zn]3([N](c4cccc5nsnc45)=C(C=C(C)O3)C)OC(=CC=2C)C)c2c1nsn2
• Title of publication: Novel luminescent β-ketoimine derivative of 2,1,3-benzothiadiazole: synthesis, complexation with Zn(II) and photophysical properties in comparison with related compounds
• Authors of publication: Sukhikh, Taisiya Sergeevna; Bashirov, Denis Aleksandrovich; Ogienko, Darya; Kuratieva, Natalia; Sherin, Peter Sergeevich; Rakhmanova, Marianna I.; Chulanova, Elena Aleksandrovna; Gritsan, Nina Pavlovna; Konchenko, Sergey Nikolaevich; Zibarev, Andrey Viktorovich
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 7.3121 ± 0.0007 Å
• b: 22.517 ± 0.002 Å
• c: 13.9416 ± 0.0012 Å
• α: 90°
• β: 93.916 ± 0.003°
• γ: 90°
• Cell volume: 2290.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0512
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No