Information card for entry 2008171

Structure parameters

• Chemical name: 1-(tert-Butyl)-3-(2-pyridyl)thiourea
• Formula: C10 H15 N3 S
• Calculated formula: C10 H15 N3 S
• SMILES: S=C(Nc1ncccc1)NC(C)(C)C
• Title of publication: 1-(<i>tert</i>-Butyl)-3-(2-pyridyl)thiourea
• Authors of publication: Angelova, Olyana; Kossev, Krasimir; Atanasov, Vladimir
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 220 - 222
• a: 10.118 ± 0.002 Å
• b: 9.705 ± 0.003 Å
• c: 11.919 ± 0.003 Å
• α: 90°
• β: 97.32 ± 0.01°
• γ: 90°
• Cell volume: 1160.8 ± 0.5 ų
• Cell temperature: 292 K
• Ambient diffraction temperature: 292 ± 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: 0.063
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No