Information card for entry 7009604

Structure parameters

• Chemical name: 2-forylimidazole thiosemicarbazone
• Formula: C5 H8 N5 O0.5 S
• Calculated formula: C5 H8 N5 O0.5 S
• SMILES: S=C(N)N/N=C/c1ncc[nH]1.O
• Title of publication: Diorganotin(IV) complexes of imidazole-2-carbaldehyde thiosemicarbazone (H2ImTSC). The crystal and molecular structures of the “free” ligand and of [SnMe2(ImTSC)]
• Authors of publication: Casas, José S.; Castiñeiras, Alfonso; Rodríguez-Argüelles, María C.; Sánchez, Agustín; Sordo, José; Vázquez-López, Antonia; Vázquez-López, Ezequiel M.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 14
• Pages of publication: 2267
• a: 7.7676 ± 0.0009 Å
• b: 7.8401 ± 0.0009 Å
• c: 15.873 ± 0.002 Å
• α: 81.828 ± 0.009°
• β: 89.14 ± 0.01°
• γ: 61.146 ± 0.009°
• Cell volume: 836.44 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0512
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No