Information card for entry 7017101

Structure parameters

• Common name: 1,5,2,4,6,8-dithiatetrazocine
• Chemical name: 1,5,2,4,6,8-dithiatetrazocine
• Formula: C2 H2 N4 S2
• Calculated formula: C2 H2 N4 S2
• Title of publication: 1,5,2,4,6,8-Dithiatetrazocine. Synthesis, computation, crystallography and voltammetry of the parent heterocycle.
• Authors of publication: Moock, Klaus H.; Wong, Ken M.; Boeré, René T
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 43
• Pages of publication: 11599 - 11604
• a: 5.979 ± 0.003 Å
• b: 7.217 ± 0.003 Å
• c: 12.281 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 529.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No