Information card for entry 2243189

Structure parameters

• Chemical name: (<i>E</i>)-5-Phenyl-3-[(pyridin-4-ylmethylidene)amino]thiazolidin-2-iminium bromide monohydrate
• Formula: C15 H17 Br N4 O S
• Calculated formula: C15 H17 Br N4 O S
• SMILES: [Br-].O.S1[C@@H](C[N+](/N=C/c2ccncc2)=C1N)c1ccccc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-5-phenyl-3-[(pyridin-4-ylmethylidene)amino]thiazolidin-2-iminium bromide monohydrate
• Authors of publication: Akkurt, Mehmet; Maharramov, Abel M.; Duruskari, Gulnara Sh.; Toze, Flavien A. A.; Khalilov, Ali N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 9
• Pages of publication: 1290 - 1294
• a: 5.8515 ± 0.0008 Å
• b: 7.5304 ± 0.001 Å
• c: 18.859 ± 0.003 Å
• α: 90°
• β: 93.979 ± 0.005°
• γ: 90°
• Cell volume: 829 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes