Information card for entry 4331393

Structure parameters

• Formula: C57 H76 N24 Ni2 O13
• Calculated formula: C57 H76 N24 Ni2 O13
• SMILES: [Ni]123([n]4n([Ni]5(n6[n]1nc1N(C)C(=O)N(C)C(=O)c61)([n]1n2c2c(n1)N(C)C(=O)N(C)C2=O)([NH](Cc1ccccc1)CC[NH]5Cc1ccccc1)[OH2])c1c(n4)N(C)C(=O)N(C)C1=O)([NH](Cc1ccccc1)CC[NH]3Cc1ccccc1)[OH2].[n-]1nnc2N(C)C(=O)N(C)C(=O)c12.O.O.OC
• Title of publication: Structure of the first dinuclear Ni(II) complex with an azapurine derivative (the anionic form of 4,6-dimethyl-1,2,3-triazolo[4,5-d]pyrimidin-5,7-dione)
• Authors of publication: Carmen R. Maldonado; Miguel Quirós; Juan M. Salas; Duane Choquesillo-Lazarte
• Journal of publication: Inorganic Chemistry Communications
• Year of publication: 2010
• Journal volume: 13
• Pages of publication: 1081 - 1084
• a: 12.1449 ± 0.0006 Å
• b: 23.93 ± 0.0012 Å
• c: 22.425 ± 0.0011 Å
• α: 90°
• β: 102.462 ± 0.002°
• γ: 90°
• Cell volume: 6363.8 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0897
• Residual factor for significantly intense reflections: 0.0884
• Weighted residual factors for significantly intense reflections: 0.2317
• Weighted residual factors for all reflections included in the refinement: 0.234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes