Information card for entry 4327145

Structure parameters

• Chemical name: {3-(1H-benzimidazol-kappaN-2-yl)-5-bromo-pyrazolo-kappaN-[3,4-b] pyridin-1-ide}chlorido-tris(dimethyl sufoxide)ruthenium(II) hydrate
• Formula: C19 H27 Br Cl N5 O4 Ru S3
• Calculated formula: C19 H27 Br Cl N5 O4 Ru S3
• SMILES: [Ru]1(Cl)(n2nc3ncc(Br)cc3c2c2[nH]c3ccccc3[n]12)([S](=O)(C)C)([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: 11.8408 ± 0.0009 Å
• b: 12.9306 ± 0.001 Å
• c: 17.9286 ± 0.0011 Å
• α: 90°
• β: 108.707 ± 0.004°
• γ: 90°
• Cell volume: 2600 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0684
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No