Information card for entry 2023450

Structure parameters

• Chemical name: Aqua(1<i>H</i>-imidazole-κ<i>N</i>^3^)[<i>N</i>-(2-oxidobenzylidene)threonato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>']zinc(II)
• Formula: C14 H17 N3 O5 Zn
• Calculated formula: C14 H17 N3 O5 Zn
• SMILES: [Zn]12(Oc3ccccc3C=[N]2[C@H](C(=O)O1)[C@H](O)C)([OH2])[n]1cc[nH]c1
• Title of publication: Crystal structure and Hirshfeld surface analysis of aqua-(1<i>H</i>-imidazole-κ<i>N</i> ³)[<i>N</i>-(2-oxido-benzyl-idene)threonato-κ³ <i>O</i>,<i>N</i>,<i>O</i>']zinc(II).
• Authors of publication: Yoshizawa, Fumishi; Okui, Anna; Nakane, Daisuke; Akitsu, Takashiro
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 4
• Pages of publication: 332 - 335
• a: 18.3835 ± 0.0007 Å
• b: 7.7141 ± 0.0003 Å
• c: 13.38 ± 0.0005 Å
• α: 90°
• β: 123.787 ± 0.001°
• γ: 90°
• Cell volume: 1576.99 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No