Information card for entry 2220017

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(NN=Cc1c(O)cc(O)cc1)NC
• Title of publication: 2,4-Dihydroxybenzaldehyde 4-methylthiosemicarbazone
• Authors of publication: Tan, Kong Wai; Ng, Chew Hee; Maah, Mohd. Jamil; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2224
• a: 18.0046 ± 0.0006 Å
• b: 4.6436 ± 0.0001 Å
• c: 12.2842 ± 0.0004 Å
• α: 90°
• β: 106.695 ± 0.002°
• γ: 90°
• Cell volume: 983.74 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes