Information card for entry 2216216

Structure parameters

• Chemical name: 1-(Pyridin-2-yl)thiourea
• Formula: C6 H7 N3 S
• Calculated formula: C6 H7 N3 S
• SMILES: n1ccccc1NC(=S)N
• Title of publication: 1-(Pyridin-2-yl)thiourea
• Authors of publication: Tutughamiarso, Maya; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4682 - o4682
• a: 14.0116 ± 0.0013 Å
• b: 6.182 ± 0.0004 Å
• c: 16.8726 ± 0.0015 Å
• α: 90°
• β: 97.14 ± 0.007°
• γ: 90°
• Cell volume: 1450.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.042
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes