Information card for entry 4309570

Structure parameters

• Chemical name: mer-trichlorotripyrazoloruthenium(III)
• Formula: C6 H11 Cl3 N9 O Ru
• Calculated formula: C6 H11 Cl3 N9 O Ru
• SMILES: [Ru](Cl)(Cl)(Cl)([n]1nc[nH]c1)([n]1nc[nH]c1)[n]1nc[nH]c1.O
• 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: 8.1046 ± 0.0016 Å
• b: 14.693 ± 0.003 Å
• c: 11.754 ± 0.002 Å
• α: 90°
• β: 98.29 ± 0.03°
• γ: 90°
• Cell volume: 1385.1 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No