Information card for entry 2216563

Structure parameters

• Chemical name: 4-(4-Chlorophenyl)-1-[2-(2,4-dichlorophenoxy)propanoyl]thiosemicarbazide
• Formula: C16 H14 Cl3 N3 O2 S
• Calculated formula: C16 H14 Cl3 N3 O2 S
• SMILES: Clc1ccc(NC(=S)NNC(=O)C(Oc2c(Cl)cc(Cl)cc2)C)cc1
• Title of publication: 4-(4-Chlorophenyl)-1-[2-(2,4-dichlorophenoxy)propanoyl]thiosemicarbazide
• Authors of publication: Muhammad Hanif; Ghulam Qadeer; Nasim Hasan Rama; Sauli Vuoti; Juho Autio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4775 - o4775
• a: 7.893 ± 0.0003 Å
• b: 8.9195 ± 0.0003 Å
• c: 13.3491 ± 0.0004 Å
• α: 96.514 ± 0.002°
• β: 98.681 ± 0.002°
• γ: 104.476 ± 0.002°
• Cell volume: 888.25 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes