Information card for entry 2019714

Structure parameters

• Chemical name: 1-Methoxy-4-[(phenylselanyl)methyl]benzene
• Formula: C14 H14 O Se
• Calculated formula: C14 H14 O Se
• SMILES: c1(ccc(cc1)C[Se]c1ccccc1)OC
• Title of publication: The effects of σ~C{—~Se}‒π hyperconjugation in 1-methoxy- and 1-nitro-4-[(phenylselanyl)methyl]benzene
• Authors of publication: White, Jonathan Michael; Blanc, Paul
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• a: 27.53 ± 0.002 Å
• b: 5.4713 ± 0.0005 Å
• c: 7.9284 ± 0.0007 Å
• α: 90°
• β: 95.009 ± 0.002°
• γ: 90°
• Cell volume: 1189.65 ± 0.17 ų
• Cell temperature: 130 ± 0.2 K
• Ambient diffraction temperature: 130 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes