Information card for entry 2238856

Structure parameters

• Common name: 4-Hydroxy-3-methoxybenzaldehyde thiosemicarbazone
• Chemical name: 4-Hydroxy-3-methoxybenzaldehyde thiosemicarbazone
• Formula: C9 H11 N3 O2 S
• Calculated formula: C9 H11 N3 O2 S
• SMILES: COc1cc(/C=N/NC(=S)N)ccc1O
• Title of publication: 4-Hydroxy-3-methoxybenzaldehyde thiosemicarbazone
• Authors of publication: de Oliveira, Adriano Bof; Feitosa, Bárbara Regina Santos; Näther, Christian; Jess, Inke
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1861
• a: 4.5886 ± 0.0005 Å
• b: 8.5213 ± 0.0011 Å
• c: 13.9621 ± 0.0015 Å
• α: 75.898 ± 0.013°
• β: 87.669 ± 0.013°
• γ: 77.58 ± 0.014°
• Cell volume: 517.05 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No