Information card for entry 7249256

Structure parameters

• Formula: C9 H9 F5 I P Se
• Calculated formula: C9 H9 F5 I P Se
• Title of publication: Phosphine Selenides: Versatile NMR Probes for Analyzing Hydrogen OH···Se and Halogen I···Se Bonds
• Authors of publication: Zakharov, Anton S.; Krutin, Danil V.; Mosalyov, Pavel; Tupikina, Elena Yu.; Tolstoy, Peter; Mulloyarova, Valeriia V.; Antonov, Alexander S.
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2024
• a: 6.3413 ± 0.0001 Å
• b: 27.4987 ± 0.0005 Å
• c: 7.7848 ± 0.0001 Å
• α: 90°
• β: 91.554 ± 0.002°
• γ: 90°
• Cell volume: 1356.99 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0257
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No