Information card for entry 7224051

Structure parameters

• Chemical name: Phosphonoselenoic acid ester
• Formula: C24 H21 O2 P Se
• Calculated formula: C24 H21 O2 P Se
• SMILES: P1(=[Se])(Oc2c(c3ccccc3cc2)c2c(O1)ccc1c2cccc1)[C@H](CC)C
• Title of publication: Phosphonoselenoic Acid Esters from the Reaction between Phosphoroselenoyl Chlorides and Grignard Reagents: Synthetic and Stereochemical Aspects
• Authors of publication: Murai, Toshiaki; Maekawa, Yuuki; Hirai, Yuuki; Kuwabara, Kazuma; Minoura, Mao
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 7.4584 ± 0.0003 Å
• b: 8.9425 ± 0.0004 Å
• c: 31.2167 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2082.05 ± 0.15 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.0255
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No