Information card for entry 2214786

Structure parameters

• Chemical name: 4-(5-Bromo-2-hydroxybenzoyl)thiosemicarbazide
• Formula: C8 H8 Br N3 O2 S
• Calculated formula: C8 H8 Br N3 O2 S
• SMILES: Brc1ccc(c(c1)C(=O)NNC(=S)N)O
• Title of publication: 4-(5-Bromo-2-hydroxybenzoyl)thiosemicarbazide
• Authors of publication: Long-Fei Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3465 - o3465
• a: 4.4937 ± 0.0005 Å
• b: 8.6731 ± 0.001 Å
• c: 14.4036 ± 0.0017 Å
• α: 101.341 ± 0.002°
• β: 91.787 ± 0.002°
• γ: 103.66 ± 0.002°
• Cell volume: 533.06 ± 0.11 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes