Information card for entry 4512316

Structure parameters

• Formula: C11 H10 F3 I N2 O3 S
• Calculated formula: C11 H10 F3 I N2 O3 S
• SMILES: C(F)(F)(F)S(=O)(=O)[O-].[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: 7.2427 ± 0.0004 Å
• b: 10.7513 ± 0.0007 Å
• c: 10.8275 ± 0.0006 Å
• α: 92.95 ± 0.005°
• β: 106.067 ± 0.005°
• γ: 104.941 ± 0.005°
• Cell volume: 775.92 ± 0.09 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections: 0.1256
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9584
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No