Information card for entry 2212679

Structure parameters

• Chemical name: N-(2,5-Dichlorophenyl)-N'-isobutyrylthiourea
• Formula: C11 H12 Cl2 N2 O S
• Calculated formula: C11 H12 Cl2 N2 O S
• SMILES: Clc1c(NC(=S)NC(=O)C(C)C)cc(Cl)cc1
• Title of publication: <i>N</i>-(2,5-Dichlorophenyl)-<i>N</i>'-isobutyrylthiourea
• Authors of publication: Yusof, M. Sukeri M.; Ariff, Nurfazila M.; Kadir, Maisara A.; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1215 - o1216
• a: 12.482 ± 0.003 Å
• b: 6.0399 ± 0.0014 Å
• c: 19.494 ± 0.003 Å
• α: 90°
• β: 114.72 ± 0.011°
• γ: 90°
• Cell volume: 1335 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.053
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.102
• 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: Yes