Information card for entry 7213217

Structure parameters

• Formula: C8 H20 N6 S2
• Calculated formula: C8 H20 N6 S2
• SMILES: S=C(N)N.S=C(N)N.N12CCN(CC1)CC2
• Title of publication: Bis(thiourea)-1,2-diazabicyclo[2.2.2]octane. A new layered thiourea inclusion compound
• Authors of publication: Yutronic, Nicolás; Manriquez, Victor; Jara, Paul; Witke, Oscar; Merchán, Juan; González, Guillermo
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 8
• Pages of publication: 1757
• a: 9.68 ± 0.003 Å
• b: 7.87 ± 0.003 Å
• c: 18.254 ± 0.006 Å
• α: 90°
• β: 95.27°
• γ: 90°
• Cell volume: 1384.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.201
• Weighted residual factors for all reflections included in the refinement: 0.229
• 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