Information card for entry 2211290

Structure parameters

• Chemical name: 2,3-Dihydroxybenzaldehyde thiosemicarbazone hemihydrate
• Formula: C8 H10 N3 O2.5 S
• Calculated formula: C8 H10 N3 O2.5 S
• SMILES: S=C(N)N\N=C\c1c(O)c(O)ccc1.O
• Title of publication: 2,3-Dihydroxybenzaldehyde thiosemicarbazone hemihydrate
• Authors of publication: Swesi, Abdurazag T.; Farina, Yang; Kassim, Mohammad; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5457 - o5458
• a: 21.546 ± 0.002 Å
• b: 11.658 ± 0.001 Å
• c: 8.19 ± 0.001 Å
• α: 90°
• β: 105.923 ± 0.001°
• γ: 90°
• Cell volume: 1978.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes