Information card for entry 2227787

Structure parameters

• Chemical name: 1-Benzoyl-3,3-dibutylthiourea
• Formula: C16 H24 N2 O S
• Calculated formula: C16 H24 N2 O S
• SMILES: S=C(NC(=O)c1ccccc1)N(CCCC)CCCC
• Title of publication: 1-Benzoyl-3,3-dibutylthiourea
• Authors of publication: Gunasekaran, N.; Karvembu, R.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2601
• a: 10.3213 ± 0.0007 Å
• b: 15.7043 ± 0.0011 Å
• c: 10.0992 ± 0.0007 Å
• α: 90°
• β: 98.751 ± 0.001°
• γ: 90°
• Cell volume: 1617.91 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.041
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes