Information card for entry 2224310

Structure parameters

• Chemical name: 1,4-Bis(2-nitrophenoxy)butane
• Formula: C16 H16 N2 O6
• Calculated formula: C16 H16 N2 O6
• SMILES: c1(ccccc1OCCCCOc1c(cccc1)N(=O)=O)N(=O)=O
• Title of publication: 1,4-Bis(2-nitrophenoxy)butane
• Authors of publication: Elizondo, Perla; Rodríguez de Barbarín, Cecilia; Nájera, Blanca; Pérez, Nancy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3217
• a: 7.7977 ± 0.0008 Å
• b: 13.888 ± 0.002 Å
• c: 7.6729 ± 0.0008 Å
• α: 90°
• β: 110.866 ± 0.006°
• γ: 90°
• Cell volume: 776.44 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0624
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes