Information card for entry 4512326

Structure parameters

• Formula: C11 H10 Br F3 N2 O3 S
• Calculated formula: C11 H10 Br F3 N2 O3 S
• SMILES: C(F)(F)(F)S(=O)(=O)[O-].[Br]([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: 6.8906 ± 0.0004 Å
• b: 10.5223 ± 0.0006 Å
• c: 10.6716 ± 0.0005 Å
• α: 96.948 ± 0.004°
• β: 103.368 ± 0.004°
• γ: 103.979 ± 0.005°
• Cell volume: 717.56 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0578
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections: 0.1613
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0335
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No