Information card for entry 2235878

Structure parameters

• Chemical name: 1-(3-Chlorophenyl)thiourea
• Formula: C7 H7 Cl N2 S
• Calculated formula: C7 H7 Cl N2 S
• SMILES: Clc1cccc(NC(=S)N)c1
• Title of publication: 1-(3-Chlorophenyl)thiourea
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Nayak, Prakash S.; Narayana, B.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2423
• a: 5.4406 ± 0.0003 Å
• b: 8.5715 ± 0.0004 Å
• c: 9.2392 ± 0.0004 Å
• α: 104.221 ± 0.002°
• β: 91.776 ± 0.002°
• γ: 96.362 ± 0.002°
• Cell volume: 414.33 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes