Information card for entry 2227583

Structure parameters

• Chemical name: 5-Bromo-2-hydroxybenzaldehyde thiosemicarbazone
• Formula: C8 H8 Br N3 O S
• Calculated formula: C8 H8 Br N3 O S
• SMILES: Brc1cc(c(O)cc1)/C=N/NC(=S)N
• Title of publication: 5-Bromo-2-hydroxybenzaldehyde thiosemicarbazone
• Authors of publication: Kargar, Hadi; Kia, Reza; Akkurt, Mehmet; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2999
• a: 4.4564 ± 0.0002 Å
• b: 8.3515 ± 0.0003 Å
• c: 27.7153 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1031.5 ± 0.08 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes