Information card for entry 1509254

Structure parameters

• Formula: C38 H44 Cl4 N34 O20 Zn2
• Calculated formula: C38 H44 Cl4 N34 O20 Zn2
• SMILES: [Zn]1([OH2])([OH2])([n]2cnn3c(N)ccnc23)([n]2cnn3c(N)ccnc23)[n]2ccc[n]3[Zn]([OH2])([OH2])([n]4ccc[n]1c4c23)([n]1cnn2c(N)ccnc12)[n]1cnn2c(N)ccnc12.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].n1n2c(N)ccnc2nc1.n1n2c(N)ccnc2nc1
• 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: Ana B. Caballero; Clotilde Marín; Inmaculada Ramírez-Macías; Antonio Rodríquez-Diéguez; Miguel Quirós; Juan M. Salas; Manuel Sanchéz-Moreno
• Journal of publication: Polyhedron
• Year of publication: 2012
• Journal volume: 33
• Pages of publication: 137 - 144
• a: 10.749 ± 0.005 Å
• b: 12.668 ± 0.005 Å
• c: 13.623 ± 0.005 Å
• α: 68.88 ± 0.005°
• β: 69.73 ± 0.005°
• γ: 66.269 ± 0.005°
• Cell volume: 1539.4 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1555
• Weighted residual factors for all reflections included in the refinement: 0.161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No