Information card for entry 1502661

Structure parameters

• Formula: C48 H50 N16 Ni O11
• Calculated formula: C48 H42 N16 Ni O11
• SMILES: [Ni]123([n]4c5c(ccc4)ccc4ccc[n]1c54)([n]1c4c(ccc1)ccc1ccc[n]2c41)[n]1c2c(ccc1)ccc1ccc[n]3c21.n1nnc2n(C)c(=O)n(C)c([O-])c12.n1nnc2n(C)c(=O)n(C)c([O-])c12.O.O.O.O.O.O.O
• Title of publication: In vitro and in vivo trypanocidal evaluation of nickel complexes with an azapurine derivative against Trypanosoma cruzi.
• Authors of publication: Maldonado, Carmen R.; Marín, Clotilde; Olmo, Francisco; Huertas, Oscar; Quirós, Miguel; Sánchez-Moreno, Manuel; Rosales, María J; Salas, Juan M.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2010
• Journal volume: 53
• Journal issue: 19
• Pages of publication: 6964 - 6972
• a: 13.8735 ± 0.0016 Å
• b: 14.2569 ± 0.0016 Å
• c: 15.0005 ± 0.0017 Å
• α: 106.463 ± 0.002°
• β: 99.654 ± 0.002°
• γ: 113.031 ± 0.002°
• Cell volume: 2484.7 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0594
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No