Information card for entry 7202171

Structure parameters

• Common name: 1,3,5,7-tetraazatricyclo(3.3.1.13,7)decane - dithiooxamide (1/1)
• Chemical name: 1,3,5,7-tetraazatricyclo[3.3.1.13,7]decane - dithiooxamide (1/1)
• Formula: C8 H16 N6 S2
• Calculated formula: C8 H16 N6 S2
• SMILES: C(=S)(N)C(=S)N.C1N2CN3CN(C2)CN1C3
• 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: 9.7776 ± 0.001 Å
• b: 7.325 ± 0.0007 Å
• c: 17.6664 ± 0.0013 Å
• α: 90°
• β: 104.485 ± 0.008°
• γ: 90°
• Cell volume: 1225.1 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0309
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No