Information card for entry 1554060

Structure parameters

• Formula: C25 H13 F6 I6 O P
• Calculated formula: C25 H13 F6 I6 O P
• SMILES: Ic1c(F)c(I)c(F)c(I)c1F.Ic1c(F)c(I)c(F)c(I)c1F.P(=O)(c1ccccc1)(c1ccccc1)C
• Title of publication: Mechanochemical Production of Halogen-Bonded Solids Featuring P═O···I‒C Motifs and Characterization via X-ray Diffraction, Solid-State Multinuclear Magnetic Resonance, and Density Functional Theory
• Authors of publication: Xu, Yijue; Viger-Gravel, Jasmine; Korobkov, Ilia; Bryce, David L.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2015
• Journal volume: 119
• Journal issue: 48
• Pages of publication: 27104
• a: 8.4758 ± 0.0003 Å
• b: 44.7106 ± 0.0015 Å
• c: 9.2023 ± 0.0003 Å
• α: 90°
• β: 115.97 ± 0.0015°
• γ: 90°
• Cell volume: 3135.15 ± 0.19 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: 0.0503
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.348
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No