Information card for entry 2211219

Structure parameters

• Chemical name: N-Acetyl-N',N'-(butane-1,4-diyl)thiourea
• Formula: C10 H18 N2 O S
• Calculated formula: C10 H18 N2 O S
• SMILES: S=C(NC(=O)C(C)(C)C)N1CCCC1
• Title of publication: <i>N</i>-Acetyl-<i>N</i>',<i>N</i>'-(butane-1,4-diyl)thiourea
• Authors of publication: Dillen, Jan; Woldu, Mengistu Ghebreysus; Koch, Klaus R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5228 - o5229
• a: 12.243 ± 0.004 Å
• b: 9.924 ± 0.003 Å
• c: 10.002 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1215.2 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes