Information card for entry 2228947

Structure parameters

• Chemical name: 1,3-Bis(2-nitrophenoxy)propan-2-ol
• Formula: C15 H14 N2 O7
• Calculated formula: C15 H14 N2 O7
• SMILES: c1(ccccc1OCC(COc1c(cccc1)N(=O)=O)O)N(=O)=O
• Title of publication: 1,3-Bis(2-nitrophenoxy)propan-2-ol
• Authors of publication: Xiao, Zhi-You; Tang, Wen-Hua; Wang, Shao-Yun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o357
• a: 7.287 ± 0.004 Å
• b: 7.287 ± 0.004 Å
• c: 28.158 ± 0.017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1495.2 ± 1.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes