Information card for entry 2243758

Structure parameters

• Chemical name: Di-<i>n</i>-butyl[<i>N</i>'-(3-methoxy-2-oxidobenzylidene)-<i>N</i>-phenylcarbamohydrazonothioato]tin(IV)
• Formula: C23 H31 N3 O2 S Sn
• Calculated formula: C23 H31 N3 O2 S Sn
• SMILES: [Sn]12(SC(=N[N]2=Cc2c(O1)c(OC)ccc2)Nc1ccccc1)(CCCC)CCCC
• Title of publication: Di-<i>n</i>-butyl[<i>N</i>'-(3-methoxy-2-oxidobenzylidene)-<i>N</i>-phenylcarbamohydrazonothioato]tin(IV): crystal structure, Hirshfeld surface analysis and computational study
• Authors of publication: Yusof, Enis Nadia Md; Kwong, Huey Chong; Karunakaran, Thiruventhan; 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: 3
• Pages of publication: 286 - 293
• a: 11.272 ± 0.0003 Å
• b: 16.1954 ± 0.0003 Å
• c: 14.2778 ± 0.0003 Å
• α: 90°
• β: 111.18 ± 0.003°
• γ: 90°
• Cell volume: 2430.41 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0508
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes