Information card for entry 1573875

Structure parameters

• Common name: Zn(II)-methionine
• Formula: C20 H40 N4 O8 S4 Zn2
• Calculated formula: C20 H40 N4 O8 S4 Zn2
• SMILES: [Zn]12(OC(=O)[C@@H]([NH2]2)CCSC)[NH2][C@@H](CCSC)C(O1)=[O][Zn]12(OC(=O)[C@@H]([NH2]2)CCSC)[NH2][C@@H](CCSC)C(O1)=O
• 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: 9.07 ± 0.002 Å
• b: 4.91 ± 0.0019 Å
• c: 14.97 ± 0.003 Å
• α: 90°
• β: 106.94 ± 0.05°
• γ: 90°
• Cell volume: 637.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1684
• Residual factor for significantly intense reflections: 0.1482
• Weighted residual factors for significantly intense reflections: 0.373
• Weighted residual factors for all reflections included in the refinement: 0.3815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.404
• Diffraction radiation wavelength: 0.0251 Å
• Diffraction radiation type: Electron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No