Information card for entry 2243614

Structure parameters

• Chemical name: (<i>E</i>)-3-[(4-Methylbenzylidene)amino]-5-phenylthiazolidin-2-iminium bromide <i>N</i>,<i>N</i>-dimethylformamide monosolvate
• Formula: C20 H25 Br N4 O S
• Calculated formula: C20 H25 Br N4 O S
• SMILES: [Br-].N(=C\c1ccc(cc1)C)/[N+]1CC(SC=1N)c1ccccc1.N(C=O)(C)C
• Title of publication: Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-3-[(4-methylbenzylidene)amino]-5-phenylthiazolidin-2-iminium bromide <i>N</i>,<i>N</i>-dimethylformamide monosolvate
• Authors of publication: Duruskari, Gulnara Sh.; Khalilov, Ali N.; Mammadova, Gunay Z.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Akobirshoeva, Anzurat A.; Maharramov, Abel M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 10
• Pages of publication: 1694 - 1698
• a: 8.4326 ± 0.0006 Å
• b: 31.778 ± 0.002 Å
• c: 8.468 ± 0.0006 Å
• α: 90°
• β: 110.052 ± 0.002°
• γ: 90°
• Cell volume: 2131.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0678
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes