Information card for entry 7202169

Structure parameters

• Common name: 1,4-diazabicyclo(2.2.2)octane - dithiooxamide (1/1)
• Chemical name: 1,4-diazabicyclo[2.2.2]octane - dithiooxamide (1/1)
• Formula: C8 H16 N4 S2
• Calculated formula: C8 H16 N4 S2
• SMILES: C(=S)(N)C(=S)N.C1N2CCN(C1)CC2
• Title of publication: Strong N‒H⋯N hydrogen bonds and weak N‒H⋯S  C interactions in controlling the structure of the co-crystals of dithiooxamide with nitrogen heterocycles
• Authors of publication: Piotrkowska, Barbara; Wasilewska, Aleksandra; Gdaniec, Maria; Połoński, Tadeusz
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 1421
• a: 15.7292 ± 0.0007 Å
• b: 6.0827 ± 0.0003 Å
• c: 12.5292 ± 0.0007 Å
• α: 90°
• β: 101.511 ± 0.006°
• γ: 90°
• Cell volume: 1174.63 ± 0.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.0577
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No