Information card for entry 2218300

Structure parameters

• Chemical name: 2,4,6-Tris(1-oxo-2-pyridylsulfanylmethyl)mesitylene methanol solvate
• Formula: C28 H31 N3 O4 S3
• Calculated formula: C28 H31 N3 O4 S3
• SMILES: c1(ccccn1=O)SCc1c(c(c(c(c1C)CSc1ccccn1=O)C)CSc1ccccn1=O)C.OC
• Title of publication: 2,4,6-Tris(1-oxo-2-pyridylsulfanylmethyl)mesitylene methanol solvate
• Authors of publication: Ravindran Durai Nayagam, B.; Jebas, Samuel Robinson; Ravi Samuelraj, C.; Schollmeyer, Dieter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1036 - o1037
• a: 11.9644 ± 0.0017 Å
• b: 14.9129 ± 0.0008 Å
• c: 15.467 ± 0.002 Å
• α: 90°
• β: 91.733 ± 0.007°
• γ: 90°
• Cell volume: 2758.4 ± 0.6 ų
• Cell temperature: 298 ± 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 significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes