Information card for entry 2207424

Structure parameters

• Chemical name: n-Butyl 3,5-dinitrobenzoate
• Formula: C11 H12 N2 O6
• Calculated formula: C11 H12 N2 O6
• SMILES: c1(cc(cc(c1)N(=O)=O)N(=O)=O)C(=O)OCCCC
• Title of publication: <i>n</i>-Butyl 3,5-dinitrobenzoate
• Authors of publication: Li, Fen-Fang; Xiao Feng-Ping; Jin, Long-Fei; Wu, Yong-Fei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4173 - o4174
• a: 9.681 ± 0.003 Å
• b: 5.8632 ± 0.0017 Å
• c: 22.164 ± 0.006 Å
• α: 90°
• β: 90.826 ± 0.005°
• γ: 90°
• Cell volume: 1257.9 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1622
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes