Information card for entry 7061287

Structure parameters

• Formula: C22 H25 O3 P Se
• Calculated formula: C22 H25 O3 P Se
• SMILES: [Se]=P1(c2ccccc2c2ccccc2)[C@]2(O[C@@]3(O[C@](O[C@]1(C3)C)(C)C2)C)C.[Se]=P1(c2ccccc2c2ccccc2)[C@@]2(O[C@]3(O[C@@](O[C@@]1(C3)C)(C)C2)C)C
• Title of publication: Exploring steric and electronic parameters of biaryl phosphacycles
• Authors of publication: Lamola, Jairus L.; Adeyinka, Adedapo S.; Malan, Frederick P.; Moshapo, Paseka T.; Holzapfel, Cedric W.; Maumela, Munaka Christopher
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 10
• Pages of publication: 4677 - 4686
• a: 9.6787 ± 0.0001 Å
• b: 13.3868 ± 0.0001 Å
• c: 16.7162 ± 0.0002 Å
• α: 90°
• β: 103.355 ± 0.001°
• γ: 90°
• Cell volume: 2107.29 ± 0.04 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0298
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No