Information card for entry 1554025

Structure parameters

• Formula: C12 H11 F3 I N
• Calculated formula: C12 H11 F3 I N
• Title of publication: External Heavy-Atom Effect via Orbital Interactions Revealed by Single-Crystal X-ray Diffraction.
• Authors of publication: Sun, Xingxing; Zhang, Baicheng; Li, Xinyang; Trindle, Carl O.; Zhang, Guoqing
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2016
• Journal volume: 120
• Journal issue: 29
• Pages of publication: 5791 - 5797
• a: 15.8119 ± 0.0012 Å
• b: 7.3074 ± 0.0004 Å
• c: 11.4308 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1320.76 ± 0.14 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No