Information card for entry 2201674

Structure parameters

• Chemical name: 1,3,5-Tris(2-pyrimidinylthiomethyl)-2,4,6-Trimethylbenzene
• Formula: C24.5 H24.5 Cl1.5 N6 S3
• Calculated formula: C24.5 H24.5 Cl1.5 N6 S3
• SMILES: Cc1c(CSc2ncccn2)c(C)c(c(c1CSc1ncccn1)C)CSc1ncccn1.ClC(Cl)Cl
• Title of publication: 2,4,6-Trimethyl-1,3,5-tris(2-pyrimidinylthiomethyl)benzene chloroform hemisolvate
• Authors of publication: Yan, Zheng; Jian-Rong Li; Ya-Bo Xie; Xian-He Bu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o923 - o924
• a: 18.957 ± 0.006 Å
• b: 9.961 ± 0.003 Å
• c: 16.335 ± 0.005 Å
• α: 90°
• β: 110.885 ± 0.006°
• γ: 90°
• Cell volume: 2881.9 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1947
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.1802
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes