Information card for entry 7061579

Structure parameters

• Formula: C14 H14 O4 Se
• Calculated formula: C14 H14 O4 Se
• SMILES: [Se](=O)(=O)(c1ccc(OC)cc1)c1ccc(OC)cc1
• 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: 7.41562 ± 0.00005 Å
• b: 8.1927 ± 0.00005 Å
• c: 21.7849 ± 0.00014 Å
• α: 90°
• β: 93.5017 ± 0.0006°
• γ: 90°
• Cell volume: 1321.05 ± 0.015 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No