Information card for entry 2210470

Structure parameters

• Chemical name: 2,4,6-trimethyl-1,3,5-tris(2-thiazolin-2-ylsulfanylmethyl)benzene
• Formula: C21 H27 N3 S6
• Calculated formula: C21 H27 N3 S6
• SMILES: S1C(SCc2c(c(c(c(c2C)CSC2SCCN=2)C)CSC2SCCN=2)C)=NCC1
• Title of publication: 2,4,6-Trimethyl-1,3,5-tris(2-thiazolin-2-ylsulfanylmethyl)benzene
• Authors of publication: Sheng Zhong; Jing Wang; Wei Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4491 - o4492
• a: 19.834 ± 0.004 Å
• b: 14.899 ± 0.003 Å
• c: 16.797 ± 0.003 Å
• α: 90°
• β: 98.381 ± 0.003°
• γ: 90°
• Cell volume: 4910.6 ± 1.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.0891
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes