Information card for entry 4512321

Structure parameters

• Formula: C10 H10 Br F6 N2 P
• Calculated formula: C10 H10 Br F6 N2 P
• SMILES: [P](F)(F)(F)(F)(F)[F-].[n]1([Br+][n]2ccccc2)ccccc1
• 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: 6.7065 ± 0.0003 Å
• b: 10.6364 ± 0.0005 Å
• c: 9.9879 ± 0.0006 Å
• α: 90°
• β: 90.374 ± 0.004°
• γ: 90°
• Cell volume: 712.45 ± 0.06 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for all reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9725
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No