Information card for entry 2231871

Structure parameters

• Chemical name: 1-(2-Aminoethyl)-3-phenylthiourea
• Formula: C9 H13 N3 S
• Calculated formula: C9 H13 N3 S
• SMILES: c1(ccccc1)NC(=S)NCCN
• Title of publication: 1-(2-Aminoethyl)-3-phenylthiourea
• Authors of publication: Pansuriya, Pramod; Friedrich, Holger B.; Maguire, Glenn E. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2621
• a: 8.5105 ± 0.0002 Å
• b: 11.5644 ± 0.0003 Å
• c: 9.9829 ± 0.0003 Å
• α: 90°
• β: 93.58 ± 0.001°
• γ: 90°
• Cell volume: 980.59 ± 0.05 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: 0.0413
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes