Information card for entry 7061577

Structure parameters

• Formula: C3 H10 Br3 N O4 Te
• Calculated formula: C3 H10 Br3 N O4 Te
• SMILES: [Te]1(Br)(Br)(Br)OC(=O)[C@@H]([NH3+])C1.O.O
• Title of publication: Exploring the reactivity of L-tellurocystine, Te-protected tellurocysteine conjugates and diorganodiselenides towards hydrogen peroxide: synthesis and molecular structure analysis
• Authors of publication: Tripathi, Abhishek; Deka, Rajesh; Butcher, Ray J.; Turner, David R.; Deacon, Glen B.; Singh, Harkesh B.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 22
• Pages of publication: 10550 - 10559
• a: 5.85996 ± 0.00015 Å
• b: 9.5789 ± 0.0003 Å
• c: 20.0889 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1127.63 ± 0.05 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0245
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections included in the refinement: 0.0433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No