Information card for entry 2213155

Structure parameters

• Chemical name: Aquaoxalato(2,4,6-tri-2-pyridyl-1,3,5-triazine)zinc(II) tetrahydrate
• Formula: C20 H22 N6 O9 Zn
• Calculated formula: C20 H22 N6 O9 Zn
• SMILES: [Zn]123([n]4ccccc4c4[n]1c(c1cccc[n]21)nc(c1ccccn1)n4)(OC(=O)C(=O)O3)[OH2].O.O.O.O
• Title of publication: Aquaoxalato(2,4,6-tri-2-pyridyl-1,3,5-triazine)zinc(II) tetrahydrate
• Authors of publication: Hong-Zhen Xie; Wei-Juan Pan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m1231 - m1232
• a: 7.8711 ± 0.0016 Å
• b: 11.766 ± 0.002 Å
• c: 13.982 ± 0.003 Å
• α: 97.88 ± 0.03°
• β: 102.84 ± 0.03°
• γ: 107.74 ± 0.04°
• Cell volume: 1172.9 ± 0.6 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: 0.0408
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes