Information card for entry 2227362

Structure parameters

• Common name: 1,3,5-Tris(5-phenyl-1,3,4-oxadiazol-2-ylsulfanylmethyl)-2,4,6-trimethylbenzene
• Chemical name: 5,5',5''-Triphenyl-2,2',2''-[2,4,6-trimethylbenzene-1,3,5- triyltris(methylidenesulfanediyl)]tris(1,3,4-oxadiazole)
• Formula: C36 H30 N6 O3 S3
• Calculated formula: C36 H30 N6 O3 S3
• SMILES: S(Cc1c(c(c(c(c1C)CSc1oc(nn1)c1ccccc1)C)CSc1oc(nn1)c1ccccc1)C)c1oc(nn1)c1ccccc1
• Title of publication: 5,5',5''-Triphenyl-2,2',2''-[2,4,6-trimethylbenzene-1,3,5-triyltris(methylidenesulfanediyl)]tris(1,3,4-oxadiazole)
• Authors of publication: Wang, Wei; Gao, Yan; Ji, Ming; Yao, Hong-guo; Qiu, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2835
• a: 19.87 ± 0.004 Å
• b: 9.1305 ± 0.0018 Å
• c: 18.557 ± 0.004 Å
• α: 90°
• β: 107 ± 0.03°
• γ: 90°
• Cell volume: 3219.6 ± 1.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0693
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes