Information card for entry 2222586

Structure parameters

• Chemical name: 4,4',4''-Tris(2-pyridyl)-2,2',2''-[(2,4,6-trimethylbenzene-1,3,5- triyl)tris(methylene)tris(sulfanediyl)]tripyrimidine
• Formula: C39 H33 N9 S3
• Calculated formula: C39 H33 N9 S3
• SMILES: S(Cc1c(c(c(c(c1C)CSc1nccc(c2ccccn2)n1)C)CSc1nc(ccn1)c1ccccn1)C)c1nc(ccn1)c1ccccn1
• Title of publication: 4,4',4''-Tris(2-pyridyl)-2,2',2''-[(2,4,6-trimethylbenzene-1,3,5-triyl)tris(methylene)tris(sulfanediyl)]tripyrimidine
• Authors of publication: Zhang, Ya-Wen; Wang, Jian-Quan; Cheng, Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1831
• a: 11.966 ± 0.002 Å
• b: 10.52 ± 0.002 Å
• c: 31.959 ± 0.006 Å
• α: 90°
• β: 108.369 ± 0.006°
• γ: 90°
• Cell volume: 3818.1 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1735
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes