Information card for entry 7061580

Structure parameters

• Formula: C16 H18 O2 Se
• Calculated formula: C16 H18 O2 Se
• SMILES: [Se](=O)(=O)(c1ccc(c(c1)C)C)c1ccc(c(c1)C)C
• 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: 7.8964 ± 0.0016 Å
• b: 8.401 ± 0.0017 Å
• c: 11.588 ± 0.002 Å
• α: 92.16 ± 0.03°
• β: 96.22 ± 0.03°
• γ: 106.84 ± 0.03°
• Cell volume: 729.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No