Information card for entry 2219792

Structure parameters

• Chemical name: 2,4-Dihydroxybenzaldehyde 4-ethylthiosemicarbazone
• Formula: C10 H13 N3 O2 S
• Calculated formula: C10 H13 N3 O2 S
• SMILES: S=C(NCC)N/N=C/c1c(O)cc(O)cc1
• Title of publication: 2,4-Dihydroxybenzaldehyde 4-ethylthiosemicarbazone
• 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: o2123
• a: 4.6592 ± 0.0006 Å
• b: 24.067 ± 0.003 Å
• c: 10.047 ± 0.001 Å
• α: 90°
• β: 99.06 ± 0.002°
• γ: 90°
• Cell volume: 1112.5 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes