Information card for entry 2218471

Structure parameters

• Chemical name: 3,4-Dihydroxybenzaldehyde 4-phenylthiosemicarbazone
• Formula: C14 H13 N3 O2 S
• Calculated formula: C14 H13 N3 O2 S
• SMILES: S=C(N\N=C\c1cc(O)c(O)cc1)Nc1ccccc1
• Title of publication: 3,4-Dihydroxybenzaldehyde 4-phenylthiosemicarbazone
• 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: o1035
• a: 9.7261 ± 0.0002 Å
• b: 13.1863 ± 0.0003 Å
• c: 10.7732 ± 0.0003 Å
• α: 90°
• β: 99.055 ± 0.002°
• γ: 90°
• Cell volume: 1364.46 ± 0.06 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes