Information card for entry 7154420

Structure parameters

• Formula: C13 H15 I
• Calculated formula: C13 H15 I
• SMILES: C12CCC(CC1)C2(c1ccccc1)I
• Title of publication: σ-Holeπ and lone pairπ interactions in benzylic halides.
• Authors of publication: Montoro, Teresa; Tardajos, Gloria; Guerrero, Andrés; Torres, María Del Rosario; Salgado, Cástor; Fernández, Israel; Osío Barcina, José
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 22
• Pages of publication: 6194 - 6202
• a: 6.35 ± 0.005 Å
• b: 31.01 ± 0.03 Å
• c: 6.458 ± 0.005 Å
• α: 90°
• β: 112.526 ± 0.013°
• γ: 90°
• Cell volume: 1174.6 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0774
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No