Information card for entry 7226335

Structure parameters

• Chemical name: 2-(4-nitrophenoxy)-1-phenylethanone
• Formula: C14 H11 N O4
• Calculated formula: C14 H11 N O4
• SMILES: c1(ccc(cc1)N(=O)=O)OCC(=O)c1ccccc1
• Title of publication: Synthesis, characterization, and third-order nonlinear optical properties of a new neolignane analogue
• Authors of publication: Vaz, Wesley F.; Custodio, Jean M. F.; Silveira, Rafael G.; Castro, Adailton N.; Campos, Carlos E. M.; Anjos, Murilo M.; Oliveira, Guilherme R.; Valverde, Clodoaldo; Baseia, Basílio; Napolitano, Hamilton B.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 82
• Pages of publication: 79215
• a: 8.093 ± 0.0005 Å
• b: 13.179 ± 0.0007 Å
• c: 11.412 ± 0.0006 Å
• α: 90°
• β: 91.431 ± 0.019°
• γ: 90°
• Cell volume: 1216.8 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0488
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No