Information card for entry 7002392

Structure parameters

• Formula: C9 H12 N4 S
• Calculated formula: C9 H12 N4 S
• SMILES: S=C(NCC)N/N=C/c1ncccc1
• Title of publication: Coordinative trends of a tridentate thiosemicarbazone ligand: synthesis, characterization, luminescence studies and desulfurization processes
• Authors of publication: Pedrido, Rosa; Romero, María J.; Bermejo, Manuel R.; Martínez-Calvo, Miguel; González-Noya, Ana M.; Zaragoza, Guillermo
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 39
• Pages of publication: 8329 - 8340
• a: 13.8982 ± 0.0006 Å
• b: 13.8982 ± 0.0006 Å
• c: 22.2966 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4306.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No