Information card for entry 2021052

Structure parameters

• Chemical name: Pyridine‒thiourea (1/1)
• Formula: C6 H9 N3 S
• Calculated formula: C6 H9 N3 S
• SMILES: S=C(N)N.n1ccccc1
• Title of publication: Pyridine 1:1 adducts of urea (Z′ = 1) and thiourea (Z′ = 8)
• Authors of publication: Strey, Mark; Jones, Peter G.
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 4
• a: 22.115 ± 0.001 Å
• b: 8.4863 ± 0.0004 Å
• c: 34.1306 ± 0.0017 Å
• α: 90°
• β: 95.778 ± 0.004°
• γ: 90°
• Cell volume: 6372.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes