Information card for entry 2218472

Structure parameters

• Chemical name: 3,4-Dihydroxybenzaldehyde thiosemicarbazone
• Formula: C8 H9 N3 O2 S
• Calculated formula: C8 H9 N3 O2 S
• SMILES: S=C(N)N/N=C/c1cc(O)c(O)cc1
• Title of publication: 3,4-Dihydroxybenzaldehyde thiosemicarbazone
• Authors of publication: Tan, Kong Wai; Farina, Yang; 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: 6
• Pages of publication: o1073
• a: 10.657 ± 0.002 Å
• b: 11.794 ± 0.002 Å
• c: 12.356 ± 0.002 Å
• α: 111.657 ± 0.002°
• β: 104.082 ± 0.002°
• γ: 90.929 ± 0.002°
• Cell volume: 1390.3 ± 0.4 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: 0.1102
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes