Information card for entry 1554021

Structure parameters

• Formula: C11 H14 Br N O
• Calculated formula: C11 H14 Br N O
• SMILES: [Br-].[n+]1(CC)c2c(ccc1)cccc2.O
• 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: 7.9102 ± 0.0009 Å
• b: 8.4568 ± 0.0009 Å
• c: 9.3598 ± 0.0007 Å
• α: 94.319 ± 0.007°
• β: 104.239 ± 0.008°
• γ: 109.133 ± 0.01°
• Cell volume: 564.99 ± 0.11 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No