Information card for entry 2019715

Structure parameters

• Chemical name: 1-Nitro-4-[(phenylselanyl)methyl]benzene
• Formula: C13 H11 N O2 Se
• Calculated formula: C13 H11 N O2 Se
• SMILES: c1(ccc(cc1)C[Se]c1ccccc1)N(=O)=O
• 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: 7.4037 ± 0.0008 Å
• b: 14.436 ± 0.0015 Å
• c: 10.9253 ± 0.0012 Å
• α: 90°
• β: 90.706 ± 0.002°
• γ: 90°
• Cell volume: 1167.6 ± 0.2 ų
• Cell temperature: 130 ± 0.2 K
• Ambient diffraction temperature: 130 ± 0.2 K
• Number of distinct elements: 5
• 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: 0.0449
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes