Information card for entry 2240271

Structure parameters

• Chemical name: 2,4-Dihydroxybenzaldehyde 4-methylthiosemicarbazone
• Formula: C9 H11 N3 O2 S
• Calculated formula: C9 H11 N3 O2 S
• SMILES: S=C(NC)NN=Cc1c(O)cc(O)cc1
• Title of publication: Crystal structure of a new monoclinic polymorph of 2,4-dihydroxybenzaldehyde 4-methylthiosemicarbazone
• Authors of publication: Salam, M. A.; Hussein, Mouayed A.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: 58 - 61
• a: 7.3058 ± 0.0002 Å
• b: 6.0582 ± 0.0001 Å
• c: 22.6041 ± 0.0006 Å
• α: 90°
• β: 91.1 ± 0.002°
• γ: 90°
• Cell volume: 1000.27 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes