Information card for entry 7241468

Structure parameters

• Formula: C19 H22 Cl3 N S2 Sn
• Calculated formula: C19 H22 Cl3 N S2 Sn
• SMILES: [Sn]1(Cl)(SC(=[S]1)N(C(C)C)C(C)C)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
• Title of publication: Experimental and computational evidence for a stabilising C‒Cl(lone-pair)⋯π(chelate-ring) interaction
• Authors of publication: Tan, Sang Loon; Lee, See Mun; Lo, Kong Mun; Otero-de-la-Roza, A.; Tiekink, Edward R. T.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 1
• Pages of publication: 119 - 130
• a: 10.15307 ± 0.00007 Å
• b: 16.4993 ± 0.00013 Å
• c: 13.41809 ± 0.0001 Å
• α: 90°
• β: 97.0345 ± 0.0007°
• γ: 90°
• Cell volume: 2230.86 ± 0.03 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: 0.0233
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No