Information card for entry 4326907

Structure parameters

• Chemical name: 5-bromo-3-methyl-1H-pyrazolo[3,4-b]pyridine
• Formula: C14 H14 Br2 N6 O
• Calculated formula: C14 H14 Br2 N6 O
• SMILES: Brc1cc2c(n[nH]c2nc1)C.Brc1cc2c(n[nH]c2nc1)C.O
• Title of publication: Organometallic 3-(1H-Benzimidazol-2-yl)-1H-pyrazolo[3,4-b]pyridines as Potential Anticancer Agents
• Authors of publication: Iryna N. Stepanenko; Maria S. Novak; Gerhard Mühlgassner; Alexander Roller; Michaela Hejl; Vladimir B. Arion; Michael A. Jakupec; Bernhard K. Keppler
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 11715 - 11728
• a: 7.0878 ± 0.0003 Å
• b: 7.5561 ± 0.0003 Å
• c: 16.5281 ± 0.0008 Å
• α: 98.267 ± 0.003°
• β: 97.046 ± 0.003°
• γ: 107.894 ± 0.003°
• Cell volume: 820.42 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No