Information card for entry 2005297

Structure parameters

• Formula: C12 H13 N3 O2 S
• Calculated formula: C13 H14 N3 O2 S2
• Title of publication: <i>N</i>-[1-(2-Benzo[<i>b</i>]thienyl)ethyl]-<i>N</i>'-carbamoylurea and 1-[1-(2-Benzo[<i>b</i>]thienyl)ethyl][1,3,5]triazine-2,4,6-trione Methanol Solvate
• Authors of publication: Henry, R.; Copp, R. R.; Wong, C. F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 2032 - 2035
• a: 11.916 ± 0.003 Å
• b: 6.132 ± 0.001 Å
• c: 17.832 ± 0.003 Å
• α: 90°
• β: 101.88 ± 0.01°
• γ: 90°
• Cell volume: 1275.1 ± 0.4 ų
• Cell temperature: 298 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: 0.043
• Weighted residual factors for significantly intense reflections: 0.042
• Goodness-of-fit parameter for significantly intense reflections: 2.91
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No