Information card for entry 2237967

Structure parameters

• Chemical name: 5-Bromo-2-hydroxybenzaldehyde 4-ethylthiosemicarbazone
• Formula: C10 H12 Br N3 O S
• Calculated formula: C10 H12 Br N3 O S
• SMILES: CCNC(=S)N/N=C/c1cc(Br)ccc1O
• Title of publication: 5-Bromo-2-hydroxybenzaldehyde 4-ethylthiosemicarbazone
• Authors of publication: Li, Zhaoyang; Sato, Osamu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o762
• a: 22.04 ± 0.004 Å
• b: 11.844 ± 0.002 Å
• c: 9.5102 ± 0.0019 Å
• α: 90°
• β: 101.69 ± 0.03°
• γ: 90°
• Cell volume: 2431.1 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes