Information card for entry 2243881

Structure parameters

• Chemical name: Bis{<i>N</i>'-[3-(4-nitrophenyl)-1-phenylprop-2-en-1-ylidene]-<i>N</i>-phenylcarbamimidothioato}zinc(II)
• Formula: C44 H34 N8 O4 S2 Zn
• Calculated formula: C44 H34 N8 O4 S2 Zn
• SMILES: [Zn]12(SC(=N[N]1=C(/C=C/c1ccc(N(=O)=O)cc1)c1ccccc1)Nc1ccccc1)SC(=N[N]2=C(/C=C/c1ccc(N(=O)=O)cc1)c1ccccc1)Nc1ccccc1
• Title of publication: Bis{<i>N</i>'-[3-(4-nitrophenyl)-1-phenylprop-2-en-1-ylidene]-<i>N</i>-phenylcarbamimidothioato}zinc(II): crystal structure, Hirshfeld surface analysis and computational study
• Authors of publication: Tan, Ming Yueh; Kwong, Huey Chong; Crouse, Karen A.; Ravoof, Thahira B. S. A.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 8
• Pages of publication: 839 - 846
• a: 13.4029 ± 0.0004 Å
• b: 15.831 ± 0.0004 Å
• c: 19.6257 ± 0.0006 Å
• α: 90°
• β: 107.841 ± 0.003°
• γ: 90°
• Cell volume: 3964 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0517
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes