Information card for entry 2020202

Structure parameters

• Chemical name: 1,1'-({[(ethane-1,2-diyl)dioxy](1,2-phenylene)}-bis(methanylylidene))bis(thiosemicarbazide)
• Formula: C18 H20 N6 O2 S2
• Calculated formula: C18 H20 N6 O2 S2
• SMILES: C(Oc1ccccc1C=NNC(=S)N)COc1c(cccc1)C=NNC(=S)N
• 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: 14.063 ± 0.002 Å
• b: 17.869 ± 0.003 Å
• c: 7.877 ± 0.0012 Å
• α: 90°
• β: 100.296 ± 0.002°
• γ: 90°
• Cell volume: 1947.6 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes