Information card for entry 1573876

Structure parameters

• Common name: Zn(II)-histidine
• Formula: C12 H16 N6 O4 Zn
• Calculated formula: C12 H16 N6 O4 Zn
• SMILES: [C@@H]12Cc3c[nH]c[n]3[Zn]34([NH2]1)(OC2=O)[NH2][C@H](C(=O)O4)Cc1c[nH]c[n]31
• Title of publication: Accounting for electron-beam-induced warping of molecular nanocrystals in MicroED structure determination.
• Authors of publication: Vlahakis, Niko; Clauss, Arden; Rodriguez, Jose A.
• Journal of publication: IUCrJ
• Year of publication: 2025
• Journal volume: 12
• Journal issue: 2
• a: 7.09 ± 0.002 Å
• b: 7.09 ± 0.0019 Å
• c: 29.07 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1461.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.1885
• Residual factor for significantly intense reflections: 0.1654
• Weighted residual factors for significantly intense reflections: 0.4
• Weighted residual factors for all reflections included in the refinement: 0.419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.0251 Å
• Diffraction radiation type: Electron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No