Information card for entry 2204603

Structure parameters

• Common name: p-nitrophenetole
• Chemical name: 1-ethoxy-4-nitrobenzene
• Formula: C8 H9 N O3
• Calculated formula: C8 H9 N O3
• SMILES: O=N(c1ccc(OCC)cc1)=O
• Title of publication: 1-Ethoxy-4-nitrobenzene
• Authors of publication: McBurney, Brian; Foss, Paul C. D.; Reed, Elizabeth M.; Shine, Timothy D.; Glagovich, Neil M.; Westcott, Barry L.; Crundwell, Guy; Zeller, Matthias; Hunter, Allen D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2179 - o2180
• a: 7.2796 ± 0.0005 Å
• b: 11.7664 ± 0.0008 Å
• c: 9.4285 ± 0.0006 Å
• α: 90°
• β: 104.957 ± 0.001°
• γ: 90°
• Cell volume: 780.23 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0491
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.22
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes