Information card for entry 4512313

Structure parameters

• Formula: C10 H10 F6 I N2 P
• Calculated formula: C10 H10 F6 I N2 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].[I+]([n]1ccccc1)[n]1ccccc1
• Title of publication: Toward the Understanding of Modulation in Molecular Materials: Barluenga's Reagent and its Analogues.
• Authors of publication: Kim, Yejin; Mckinley, Emma J.; Christensen, Kirsten E.; Rees, Nicholas H.; Thompson, Amber L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 6294 - 6301
• a: 13.6291 ± 0.0006 Å
• b: 6.6689 ± 0.0002 Å
• c: 8.3311 ± 0.0004 Å
• α: 90°
• β: 105.743 ± 0.004°
• γ: 90°
• Cell volume: 728.82 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections: 0.1454
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0953
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No