Information card for entry 2020839

Structure parameters

• Chemical name: [(1-{4-[2-(2,4-Dihydroxyphenyl)diazen-1-yl]phenyl}ethylidene)amino]thiourea 1,1,2,2-tetrachloroethane monosolvate
• Formula: C17 H17 Cl4 N5 O2 S
• Calculated formula: C17 H17 Cl4 N5 O2 S
• SMILES: O=c1c(ccc(O)c1)=NNc1ccc(cc1)C(=N\NC(=S)N)\C.C(C(Cl)Cl)(Cl)Cl
• Title of publication: Crystal structure of a 1,1,2,2-tetrachloroethane-solvated hydrazinecarbothioamide compound
• Authors of publication: Riyadh, Sayed; Hughes, David L.; Said, Musa A.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 9
• Pages of publication: 1271
• a: 5.9124 ± 0.0002 Å
• b: 17.6155 ± 0.0005 Å
• c: 20.3351 ± 0.0006 Å
• α: 90°
• β: 96.563 ± 0.003°
• γ: 90°
• Cell volume: 2104.02 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 1 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: 0.0865
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.1967
• Weighted residual factors for all reflections included in the refinement: 0.2035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes