Information card for entry 2218838

Structure parameters

• Chemical name: 2,5-Dihydroxybenzaldehyde 4-methylthiosemicarbazone
• Formula: C9 H11 N3 O2 S
• Calculated formula: C9 H11 N3 O2 S
• SMILES: S=C(NC)NN=Cc1c(O)ccc(O)c1
• Title of publication: 2,5-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: 7
• Pages of publication: o1344
• a: 5.9932 ± 0.0004 Å
• b: 8.5207 ± 0.0006 Å
• c: 10.3272 ± 0.0006 Å
• α: 78.552 ± 0.004°
• β: 74.181 ± 0.004°
• γ: 81.743 ± 0.004°
• Cell volume: 495.06 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.085
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes