Information card for entry 2238851

Structure parameters

• Common name: 4,4'-Dinitrodiphenyl ether
• Chemical name: 1-Nitro-4-(4-nitrophenoxy)benzene
• Formula: C12 H8 N2 O5
• Calculated formula: C12 H8 N2 O5
• SMILES: O(c1ccc(N(=O)=O)cc1)c1ccc(N(=O)=O)cc1
• Title of publication: 1-Nitro-4-(4-nitrophenoxy)benzene: a second monoclinic polymorph
• Authors of publication: Naz, Mehwish; Akhter, Zareen; McKee, Vickie; Nadeem, Arif
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1747
• a: 8.1114 ± 0.0005 Å
• b: 11.8942 ± 0.0007 Å
• c: 12.397 ± 0.0007 Å
• α: 90°
• β: 106.402 ± 0.001°
• γ: 90°
• Cell volume: 1147.37 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0485
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No