Information card for entry 4513956

Structure parameters

• Formula: C25 H24 Br O2 P
• Calculated formula: C25 H24 Br O2 P
• SMILES: [Br-].[P+](c1ccccc1)(c1ccccc1)(c1cc(ccc1O)C)c1ccccc1.O
• Title of publication: Tetraarylphosphonium Salt-Catalyzed Carbon Dioxide Fixation at Atmospheric Pressure for the Synthesis of Cyclic Carbonates
• Authors of publication: Toda, Yasunori; Komiyama, Yutaka; Kikuchi, Ayaka; Suga, Hiroyuki
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 6906
• a: 14.349 ± 0.01 Å
• b: 9.776 ± 0.007 Å
• c: 16.959 ± 0.013 Å
• α: 90°
• β: 108.332 ± 0.009°
• γ: 90°
• Cell volume: 2258 ± 3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.0666
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No