Information card for entry 2210740

Structure parameters

• Chemical name: N-(4-Chlorobenzoyl)-N',N'-diethylthiourea
• Formula: C12 H15 Cl N2 O S
• Calculated formula: C12 H15 Cl N2 O S
• SMILES: Clc1ccc(cc1)C(=O)NC(=S)N(CC)CC
• Title of publication: <i>N</i>-(4-Chlorobenzoyl)-<i>N</i>',<i>N</i>'-diethylthiourea
• Authors of publication: Jean M. McKenzie; Klaus R. Koch
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4263 - o4264
• a: 6.9055 ± 0.0019 Å
• b: 18.483 ± 0.005 Å
• c: 10.028 ± 0.003 Å
• α: 90°
• β: 93.871 ± 0.005°
• γ: 90°
• Cell volume: 1277 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0613
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.111
• 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