Information card for entry 4512319

Structure parameters

• Formula: C10 H10 B Br F4 N2
• Calculated formula: C10 H10 B Br F4 N2
• 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: 13.5556 ± 0.001 Å
• b: 13.5811 ± 0.0008 Å
• c: 7.3247 ± 0.0006 Å
• α: 90°
• β: 97.287 ± 0.007°
• γ: 90°
• Cell volume: 1337.59 ± 0.17 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: 0.0548
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for all reflections: 0.1164
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9843
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No