Information card for entry 2003994

Structure parameters

• Formula: C11 H11 N3 S2
• Calculated formula: C11 H11 N3 S2
• SMILES: CN1N=C(CC(=S)NC1=S)c1ccccc1
• Title of publication: 2-Méthyl-7-phényl-3,5-dithioxo-3,4,5,6-tétrahydro-2<i>H</i>-1,2,4-triazépine
• Authors of publication: Toledano, P.; Ait Itto, M. Y.; Hasnaoui, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 10
• Pages of publication: 2066 - 2068
• a: 24.122 ± 0.003 Å
• b: 13.321 ± 0.002 Å
• c: 7.509 ± 0.001 Å
• α: 90°
• β: 101.6 ± 0.01°
• γ: 90°
• Cell volume: 2363.6 ± 0.6 ų
• Cell temperature: 293 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 significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0317
• Goodness-of-fit parameter for significantly intense reflections: 3.73
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No