Information card for entry 2210818

Structure parameters

• Chemical name: 1-[1-(4-Methoxyphenyl)ethylidene]-4-phenylthiosemicarbazide ethanol hemisolvate
• Formula: C17 H20 N3 O1.5 S
• Calculated formula: C17 H17 N3 O1.5 S
• SMILES: COc1ccc(cc1)/C(=N/NC(=S)Nc1ccccc1)C.OCC
• Title of publication: 1-[1-(4-Methoxyphenyl)ethylidene]-4-phenylthiosemicarbazide ethanol hemisolvate
• Authors of publication: Jian, Fangfang; Li, Ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4456 - o4457
• a: 5.936 ± 0.001 Å
• b: 11.674 ± 0.002 Å
• c: 13.962 ± 0.003 Å
• α: 68.5 ± 0.03°
• β: 84.83 ± 0.03°
• γ: 87.53 ± 0.03°
• Cell volume: 896.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1224
• Residual factor for significantly intense reflections: 0.0922
• Weighted residual factors for significantly intense reflections: 0.283
• Weighted residual factors for all reflections included in the refinement: 0.3143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.253
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes