Information card for entry 2222779

Structure parameters

• Chemical name: 1,2-Bis[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)ethylidene]diazane
• Formula: C12 H14 N8 S2
• Calculated formula: C12 H14 N8 S2
• SMILES: S(c1nncc(n1)C(=N/N=C(/c1nc(SC)nnc1)C)/C)C
• Title of publication: 1,2-Bis[1-(3-methylsulfanyl-1,2,4-triazin-5-yl)ethylidene]diazane
• Authors of publication: Mojzych, Mariusz; Karczmarzyk, Zbigniew; Urbańczyk-Lipkowska, Zofia; Kalicki, Przemysław
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1772
• a: 14.4962 ± 0.0004 Å
• b: 7.0814 ± 0.0002 Å
• c: 15.6619 ± 0.0005 Å
• α: 90°
• β: 107.465 ± 0.002°
• γ: 90°
• Cell volume: 1533.63 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0491
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes