Information card for entry 2229833

Structure parameters

• Chemical name: 1,3-Di-<i>n</i>-butylthiourea
• Formula: C9 H20 N2 S
• Calculated formula: C9 H20 N2 S
• SMILES: S=C(NCCCC)NCCCC
• Title of publication: 1,3-Di-<i>n</i>-butylthiourea
• Authors of publication: Okuniewski, Andrzej; Dabrowska, Agnieszka; Chojnacki, Jaroslaw
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o925
• a: 12.6395 ± 0.0006 Å
• b: 10.0836 ± 0.0006 Å
• c: 9.0128 ± 0.0005 Å
• α: 90°
• β: 90.476 ± 0.005°
• γ: 90°
• Cell volume: 1148.66 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0657
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes