Information card for entry 4512311

Structure parameters

• Formula: C10 H10 B F4 I N2
• Calculated formula: C10 H10 B F4 I 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: 12.1812 ± 0.0002 Å
• b: 15.7817 ± 0.0002 Å
• c: 14.6363 ± 0.0002 Å
• α: 90°
• β: 113.497 ± 0.002°
• γ: 90°
• Cell volume: 2580.38 ± 0.08 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections: 0.1569
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9959
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No