Information card for entry 7217435

Structure parameters

• Formula: C24 H15 F3 I3 P Se
• Calculated formula: C24 H15 F3 I3 P Se
• SMILES: Ic1c(F)c(I)c(F)c(I)c1F.[Se]=P(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Probing halogen bonds with solid-state NMR spectroscopy: observation and interpretation of J(77Se,31P) coupling in halogen-bonded PSe⋯I motifs
• Authors of publication: Viger-Gravel, Jasmine; Meyer, Julia E.; Korobkov, Ilia; Bryce, David L.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 31
• Pages of publication: 7285
• a: 23.1286 ± 0.0007 Å
• b: 9.4276 ± 0.0003 Å
• c: 23.3606 ± 0.0007 Å
• α: 90°
• β: 93.1691 ± 0.0016°
• γ: 90°
• Cell volume: 5085.9 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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 all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7215248
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No