Information card for entry 1509141

Structure parameters

• Formula: C18 H30 N12 Ni O2
• Calculated formula: C18 H30 N12 Ni O2
• SMILES: [Ni]12([NH2]CCC[NH2]1)([NH2]CCC[NH2]2)(n1cnn2c(=O)cc(nc12)C)n1cnn2c(=O)cc(nc12)C
• Title of publication: New Metal Complexes with 1,2,4-Triazolo[1,5-a]Pyrimidines and the Chelating Ligand 1,3-Propanediamine
• Authors of publication: Caballero, Ana B.; Rodríquez-Diéguez, Antonio; Quirós, Miguel; Lezama, Luis; Salas, Juan M.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2011
• Journal volume: 378
• Pages of publication: 194 - 201
• a: 8.841 ± 0.005 Å
• b: 8.667 ± 0.005 Å
• c: 16.086 ± 0.005 Å
• α: 90°
• β: 110 ± 0.02°
• γ: 90°
• Cell volume: 1158.3 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0323
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No