Information card for entry 4309565

Structure parameters

• Chemical name: mer-trichlorotripyrazoloruthenium(III)
• Formula: C9 H12 Cl3 N6 Ru
• Calculated formula: C9 H12 Cl3 N6 Ru
• SMILES: [Ru](Cl)(Cl)(Cl)([n]1[nH]ccc1)([n]1[nH]ccc1)[n]1[nH]ccc1
• Title of publication: Tuning of Redox Properties for the Design of Ruthenium Anticancer Drugs: Part 2. Syntheses, Crystal Structures, and Electrochemistry of Potentially Antitumor [RuIII/IICl6-n(Azole)n]z (n= 3, 4, 6) Complexes
• Authors of publication: Erwin Reisner; Vladimir B. Arion; Anna Eichinger; Norbert Kandler; Gerald Giester; Armando J.L. Pombeiro; Bernhard K. Keppler
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 6704 - 6716
• a: 18.936 ± 0.004 Å
• b: 8.028 ± 0.002 Å
• c: 19.18 ± 0.004 Å
• α: 90°
• β: 91.64 ± 0.03°
• γ: 90°
• Cell volume: 2914.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0578
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No