Information card for entry 1564568

Structure parameters

• Formula: C7 H8 N4 S
• Calculated formula: C7 H8 N4 S
• SMILES: S=C(N/N=C/c1ccncc1)N
• Title of publication: A highly selective thiosemicarbazone based Schiff base chemosensor for colorimetric detection of Cu2+ and Ag+ ions and turn-on fluorometric detection of Ag+ ions
• Authors of publication: Sahu, Meman; Kumar Manna, Amit; Rout, Kalyani; Mondal, Jahangir; Patra, Goutam K.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 508
• Pages of publication: 119633
• a: 7.1349 ± 0.0012 Å
• b: 13.9708 ± 0.0019 Å
• c: 8.3593 ± 0.0015 Å
• α: 90°
• β: 90.18 ± 0.007°
• γ: 90°
• Cell volume: 833.3 ± 0.2 ų
• Cell temperature: 109 ± 2 K
• Ambient diffraction temperature: 109.38 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0814
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No