Information card for entry 4309574

Structure parameters

• Chemical name: mer-trichlorotripyrazoloruthenium(III)
• Formula: C21 H36 Cl3 N6 Ru
• Calculated formula: C21 H36 Cl3 N6 Ru
• SMILES: [Ru](Cl)(Cl)(Cl)([n]1cn(cc1)CCCC)([n]1cn(cc1)CCCC)[n]1cn(cc1)CCCC
• 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: 17.73 ± 0.004 Å
• b: 10.794 ± 0.002 Å
• c: 27.802 ± 0.006 Å
• α: 90°
• β: 90.35 ± 0.03°
• γ: 90°
• Cell volume: 5320.6 ± 1.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0465
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No