Information card for entry 2023355

Structure parameters

• Chemical name: Pentaaqua(isoquinoline <i>N</i>-oxide-κ<i>O</i>)zinc(II) dinitrate–isoquinoline <i>N</i>-oxide (1/2)
• Formula: C27 H31 N5 O14 Zn
• Calculated formula: C27 H31 N5 O14 Zn
• SMILES: [Zn]([OH2])([OH2])([OH2])([O]=n1ccc2c(c1)cccc2)([OH2])[OH2].O=n1cc2c(cc1)cccc2.O=n1cc2c(cc1)cccc2.O=N(=O)[O-].O=N(=O)[O-]
• Title of publication: Crystal structures of zinc(II) coordination complexes with isoquinoline N-oxide
• Authors of publication: Groneck, Erin N.; Peek, Nathan; Lynch, Will E.; Padgett, Clifford W.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 2
• a: 9.736 ± 0.0009 Å
• b: 11.591 ± 0.0009 Å
• c: 14.6381 ± 0.001 Å
• α: 74.352 ± 0.006°
• β: 74.62 ± 0.007°
• γ: 81.633 ± 0.007°
• Cell volume: 1528.8 ± 0.2 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0673
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No