Information card for entry 2018262

Structure parameters

• Chemical name: Tetraaquabis[5-(3-pyridyl-κ<i>N</i>)pyrimidine]zinc(II) bis(trifluoromethanesulfonate)
• Formula: C20 H22 F6 N6 O10 S2 Zn
• Calculated formula: C20 H22 F6 N6 O10 S2 Zn
• SMILES: c1c(ccc[n]1[Zn]([OH2])([OH2])([n]1cc(ccc1)c1cncnc1)([OH2])[OH2])c1cncnc1.FC(F)(S(=O)(=O)[O-])F.FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Tetraaquabis[5-(3-pyridyl-κ<i>N</i>)pyrimidine]zinc(II) bis(trifluoromethanesulfonate): a novel cationic complex and three-dimensional hydrogen-bonded network
• Authors of publication: Hou, Gui-Ge; Ma, Li-Ying; Dai, Xian-Ping
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: m321 - m323
• a: 9.3597 ± 0.0015 Å
• b: 17.198 ± 0.003 Å
• c: 9.6857 ± 0.0016 Å
• α: 90°
• β: 100.187 ± 0.002°
• γ: 90°
• Cell volume: 1534.5 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1895
• Weighted residual factors for all reflections included in the refinement: 0.1994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes