Information card for entry 2020203

Structure parameters

• Chemical name: 1,1'-({[(ethane-1,2-diyl)dioxy](1,2- phenylene)}bis(methanylylidene))bis(thiosemicarbazide) bis(N,N-dimethylformamide) solvate
• Formula: C24 H34 N8 O4 S2
• Calculated formula: C24 H34 N8 O4 S2
• Title of publication: The interplay of solvation, molecular conformation and supramolecular assembly in 1,1'-({[(ethane-1,2-diyl)dioxy](1,2-phenylene)}bis(methanylylidene))bis(thiosemicarbazide) and its <i>N</i>,<i>N</i>-dimethylformamide disolvate
• Authors of publication: Mohamed, Shaaban K.; Younes, Sabry H. H.; Abdel-Raheem, Eman M. M.; Mague, Joel T.; Akkurt, Mehmet; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• a: 11.6081 ± 0.0016 Å
• b: 18.136 ± 0.003 Å
• c: 14.186 ± 0.002 Å
• α: 90°
• β: 101.801 ± 0.002°
• γ: 90°
• Cell volume: 2923.4 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0481
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes