Information card for entry 4306501

Structure parameters

• Chemical name: Acetylpyrazine ^4^N-phenylthiosemicarbazone
• Formula: C13 H13 N5 S
• Calculated formula: C13 H13 N5 S
• SMILES: S=C(N\N=C(c1nccnc1)/C)Nc1ccccc1
• Title of publication: An Electrochemical Study of Antineoplastic Gallium, Iron and Ruthenium Complexes with Redox Noninnocent α-N-Heterocyclic Chalcogensemicarbazones
• Authors of publication: Christian R. Kowol; Erwin Reisner; Ion Chiorescu; Vladimir B. Arion; Markus Galanski; Dirk V. Deubel; Bernhard K. Keppler
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 11032 - 11047
• a: 5.7844 ± 0.0014 Å
• b: 10.036 ± 0.003 Å
• c: 11.314 ± 0.004 Å
• α: 76.005 ± 0.012°
• β: 87.021 ± 0.009°
• γ: 89.22 ± 0.009°
• Cell volume: 636.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No