Information card for entry 4327144

Structure parameters

• Chemical name: {3-(1H-benzimidazol-kappaN-2-yl)-1H-pyrazolo-kappaN-[3,4-b]pyridine} dichloridobis(dimethyl sulfoxide)ruthenium(II) hydrate
• Formula: C17 H23 Cl2 N5 O3 Ru S2
• Calculated formula: C17 H23 Cl2 N5 O3 Ru S2
• SMILES: [Ru]1(Cl)(Cl)([n]2[nH]c3ncccc3c2c2[nH]c3ccccc3[n]12)([S](=O)(C)C)[S](=O)(C)C.O
• Title of publication: Conjugation of Organoruthenium(II) 3-(1H-Benzimidazol-2-yl)pyrazolo[3,4-b]pyridines and Indolo[3,2-d]benzazepines to Recombinant Human Serum Albumin: a Strategy To Enhance Cytotoxicity in Cancer Cells
• Authors of publication: Iryna N. Stepanenko; Angela Casini; Fabio Edafe; Maria S. Novak; Vladimir B. Arion; Paul J. Dyson; Michael A. Jakupec; Bernhard K. Keppler
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 12669 - 12679
• a: 7.8726 ± 0.0006 Å
• b: 11.1638 ± 0.0009 Å
• c: 13.0422 ± 0.001 Å
• α: 97.546 ± 0.005°
• β: 94.461 ± 0.005°
• γ: 106.202 ± 0.005°
• Cell volume: 1083.29 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No