Information card for entry 7224175

Structure parameters

• Formula: C8 H16 N4 O S
• Calculated formula: C8 H16 N4 O S
• Title of publication: Single crystals that spontaneously spawn other single crystals: a ternary and a binary adduct of thiourea and 2,5-dimethylpyrazine
• Authors of publication: Taouss, Christina; Döring, Cindy; Jones, Peter G.; Pinkert, Lukas; Strey, Mark
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 10
• Pages of publication: 1842
• a: 8.3895 ± 0.0003 Å
• b: 9.1961 ± 0.0003 Å
• c: 15.9849 ± 0.0006 Å
• α: 103.892 ± 0.003°
• β: 97.021 ± 0.003°
• γ: 90.97 ± 0.003°
• Cell volume: 1186.83 ± 0.07 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No