Information card for entry 1502663

Structure parameters

• Formula: C36 H28 N14 Ni O4
• Calculated formula: C36 H28 N14 Ni O4
• SMILES: [Ni]12(n3nc4C(=O)N(C(=O)N(C)c4n3)C)([n]3cccc4ccc5ccc[n]1c5c34)(n1nc3C(=O)N(C(=O)N(C)c3n1)C)[n]1cccc3ccc4ccc[n]2c4c13
• 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: 13.226 ± 0.003 Å
• b: 15.714 ± 0.003 Å
• c: 16.609 ± 0.003 Å
• α: 90°
• β: 90.107 ± 0.004°
• γ: 90°
• Cell volume: 3451.9 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No