Information card for entry 1573873

Structure parameters

• Common name: Biotin
• Formula: C10 H16 N2 O3 S
• Calculated formula: C10 H16 N2 O3 S
• SMILES: S1C[C@H]2[C@H](NC(=O)N2)[C@@H]1CCCCC(=O)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: 5.17 ± 0.002 Å
• b: 10.11 ± 0.0019 Å
• c: 20.71 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1082.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1322
• Residual factor for significantly intense reflections: 0.1282
• Weighted residual factors for significantly intense reflections: 0.3245
• Weighted residual factors for all reflections included in the refinement: 0.3269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.0251 Å
• Diffraction radiation type: Electron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No