Information card for entry 1549588

Structure parameters

• Formula: C17 H16 O2 Se
• Calculated formula: C17 H16 O2 Se
• SMILES: C(=C\C(=O)OCC)(c1ccccc1)\[Se]c1ccccc1
• Title of publication: Understanding the mechanism of transition metal-free anti addition to alkynes: the selenoboration case
• Authors of publication: García-López, Diego; Civit, Marc G.; Vogels, Christopher M.; Ricart, Josep M.; Westcott, Stephen A.; Fernández, Elena; Carbó, Jorge J.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 14
• Pages of publication: 3617
• a: 6.7562 ± 0.0004 Å
• b: 7.5182 ± 0.0005 Å
• c: 8.7692 ± 0.0005 Å
• α: 107.83 ± 0.0018°
• β: 98.976 ± 0.0017°
• γ: 113.06 ± 0.0018°
• Cell volume: 370.28 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0198
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.303
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No