Information card for entry 2243120

Structure parameters

• Chemical name: 3-Amino-5-phenylthiazolidin-2-iminium bromide
• Formula: C9 H12 Br N3 S
• Calculated formula: C9 H12 Br N3 S
• SMILES: [Br-].S1C(C[N+](N)=C1N)c1ccccc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of 3-amino-5-phenylthiazolidin-2-iminium bromide
• Authors of publication: Duruskari, Gulnara Sh.; Khalilov, Ali N.; Akkurt, Mehmet; Mammadova, Gunay Z.; Chyrka, Taras; Maharramov, Abel M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 10
• Pages of publication: 1544 - 1547
• a: 10.5986 ± 0.0005 Å
• b: 8.7168 ± 0.0003 Å
• c: 13.0308 ± 0.0005 Å
• α: 90°
• β: 111.513 ± 0.002°
• γ: 90°
• Cell volume: 1119.99 ± 0.08 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes