Information card for entry 4115049

Structure parameters

• Formula: C18 H15 F6 O P Se
• Calculated formula: C18 H15 F6 O P Se
• SMILES: [Se]1P2(OC(c3c2cccc3)(C(F)(F)F)C(F)(F)F)(C1(C)C)c1ccccc1
• Title of publication: Synthesis and Structure of the First 1,2σ5-Selenaphosphirane
• Authors of publication: Shohei Sase; Naokazu Kano; Takayuki Kawashima
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 9706 - 9707
• a: 14.306 ± 0.002 Å
• b: 8.6454 ± 0.0008 Å
• c: 16.0518 ± 0.0013 Å
• α: 90°
• β: 109.076 ± 0.0009°
• γ: 90°
• Cell volume: 1876.3 ± 0.3 ų
• Cell temperature: 293.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No