Information card for entry 1502662

Structure parameters

• Formula: C32 H28 N14 Ni O4
• Calculated formula: C32 H28 N14 Ni O4
• SMILES: [Ni]12(n3nc4c(n3)N(C)C(=O)N(C)C4=O)(n3nc4c(n3)N(C)C(=O)N(C)C4=O)([n]3ccccc3c3cccc[n]13)[n]1ccccc1c1cccc[n]21
• 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: 8.738 ± 0.002 Å
• b: 12.35 ± 0.003 Å
• c: 16.754 ± 0.004 Å
• α: 73.779 ± 0.006°
• β: 75.733 ± 0.005°
• γ: 69.31 ± 0.004°
• Cell volume: 1601.9 ± 0.7 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: 0.1599
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 0.707
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No