Information card for entry 2202906

Structure parameters

• Chemical name: 1,3-Di-2-pyridylthiourea monohydrate
• Formula: C11 H12 N4 O S
• Calculated formula: C11 H12 N4 O S
• SMILES: S=C(Nc1ncccc1)Nc1ncccc1.O
• Title of publication: 1,3-Di-2-pyridylthiourea monohydrate
• Authors of publication: Zhong, Hui-Ping; Long, La-Sheng; Huang, Rong-Bin; Zheng, Lan-Sun; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1596 - o1598
• a: 6.1921 ± 0.0001 Å
• b: 11.9609 ± 0.0003 Å
• c: 16.5666 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1226.97 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes