Information card for entry 4327143

Structure parameters

• Chemical name: 3-(1H-benzimidazol-2-yl)-5-bromo-1H-pyrazolo[3,4-b]pyridine dimethyl sulfoxide
• Formula: C15 H14 Br N5 O S
• Calculated formula: C15 H14 Br N5 O S
• SMILES: Brc1cnc2[nH]nc(c2c1)c1nc2ccccc2[nH]1.S(=O)(C)C
• 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: 8.5399 ± 0.0004 Å
• b: 10.2371 ± 0.0006 Å
• c: 18.5633 ± 0.0011 Å
• α: 90°
• β: 94.712 ± 0.004°
• γ: 90°
• Cell volume: 1617.39 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0792
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No