Information card for entry 4306502

Structure parameters

• Chemical name: [Bis(acetylpyrazine ^4^N-phenylthiosemicarbazonato)-N,N,S-gallium(III)] nitrate monohydrate
• Formula: C26 H26 Ga N11 O4 S2
• Calculated formula: C26 H26 Ga N11 O4 S2
• SMILES: [Ga]1234(SC(Nc5ccccc5)=N[N]3=C(c3cncc[n]23)C)SC(=N[N]1=C(c1[n]4ccnc1)C)Nc1ccccc1.O=N(=O)[O-].O
• 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: 14.9818 ± 0.0005 Å
• b: 22.0746 ± 0.0007 Å
• c: 8.6006 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2844.37 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No