Information card for entry 1554015

Structure parameters

• Formula: C12 H14 I N O
• Calculated formula: C12 H14 I N O
• SMILES: [I-].O(c1cc2c([n+](ccc2)CC)cc1)C
• 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: 17.0726 ± 0.0005 Å
• b: 21.6048 ± 0.0008 Å
• c: 26.727 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9858.3 ± 0.5 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No