Information card for entry 2008522

Structure parameters

• Common name: PHTU
• Chemical name: 1-(2-Pyridyl)-3-phenylthiourea
• Formula: C12 H11 N3 S
• Calculated formula: C12 H11 N3 S
• SMILES: S=C(Nc1ncccc1)Nc1ccccc1
• Title of publication: 3-Phenyl-1-(2-pyridyl)thiourea
• Authors of publication: West, Douglas X.; Hermetet, Anne K.; Ackerman, Lily J.; Valdés-Martínez, Jesús; Hernández-Ortega, Simón
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 5
• Pages of publication: 811 - 813
• a: 5.869 ± 0.001 Å
• b: 22.53 ± 0.003 Å
• c: 8.753 ± 0.001 Å
• α: 90°
• β: 98.67 ± 0.01°
• γ: 90°
• Cell volume: 1144.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.08
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No