Information card for entry 7061583

Structure parameters

• Formula: C14 H14 O2 Se
• Calculated formula: C14 H14 O2 Se
• SMILES: [Se](=O)(=O)(c1ccc(cc1)C)c1ccc(cc1)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: 8.9483 ± 0.0004 Å
• b: 14.4494 ± 0.0005 Å
• c: 9.9106 ± 0.0004 Å
• α: 90°
• β: 106.301 ± 0.004°
• γ: 90°
• Cell volume: 1229.9 ± 0.09 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No