Information card for entry 2312555

Structure parameters

• Chemical name: Thiourea–pyrazine <i>N</i>-oxide (2/1)
• Formula: C6 H12 N6 O S2
• Calculated formula: C6 H12 N6 O S2
• Title of publication: The pattern of bifurcated hydrogen bonds in thiourea cocrystals with diazine derivatives: experimental and quantum theoretical studies.
• Authors of publication: Wzgarda-Raj, Kinga; Olszewski, Adrian; Palusiak, Marcin
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 8
• a: 9.5521 ± 0.0003 Å
• b: 13.9524 ± 0.0004 Å
• c: 9.9961 ± 0.0003 Å
• α: 90°
• β: 117.12 ± 0.004°
• γ: 90°
• Cell volume: 1185.75 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.2098
• Weighted residual factors for all reflections included in the refinement: 0.2172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes