Information card for entry 1547270

Structure parameters

• Formula: C35 H28 N8 S2
• Calculated formula: C35 H28 N8 S2
• SMILES: S(Cc1ccccc1)c1nc(nn1Cn1nc(nc1SCc1ccccc1)c1[nH]c2c(c1)cccc2)c1[nH]c2c(c1)cccc2
• 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: 32.9005 ± 0.0005 Å
• b: 8.0484 ± 0.00012 Å
• c: 11.51861 ± 0.00019 Å
• α: 90°
• β: 106.019 ± 0.0017°
• γ: 90°
• Cell volume: 2931.65 ± 0.08 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No