Information card for entry 1547269

Structure parameters

• Formula: C35 H28 N8 S2
• Calculated formula: C35 H28 N8 S2
• SMILES: c1(nn(Cn2c(c3cc4c(cccc4)[nH]3)nc(n2)SCc2ccccc2)c(c2cc3c(cccc3)[nH]2)n1)SCc1ccccc1
• Title of publication: Regioselectivity of the alkylation of S-substituted 1,2,4-triazoles with dihaloalkanes
• Authors of publication: Ahmed T. A. Boraei; El Sayed H. El Ashry; Axel Duerkop
• Journal of publication: Chemistry Central Journal
• Year of publication: 2016
• Journal volume: 10
• Pages of publication: 22
• a: 14.839 ± 0.0002 Å
• b: 11.3364 ± 0.0001 Å
• c: 17.8545 ± 0.0002 Å
• α: 90°
• β: 102.292 ± 0.001°
• γ: 90°
• Cell volume: 2934.64 ± 0.06 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0428
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No