Information card for entry 2231887

Structure parameters

• Common name: Dinitrobisphenol A
• Chemical name: 2,2'-dinitro-4,4'-(propane-2,2-diyl)diphenol
• Formula: C15 H14 N2 O6
• Calculated formula: C15 H14 N2 O6
• SMILES: Oc1c(N(=O)=O)cc(cc1)C(c1cc(N(=O)=O)c(O)cc1)(C)C
• Title of publication: 3,3'-Dinitrobisphenol A
• Authors of publication: Babu, Sainath; Pathak, Chintan; Uppu, Satvika; Jones, Conrad; Fronczek, Frank R.; Uppu, Rao M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2556 - o2557
• a: 8.3989 ± 0.0005 Å
• b: 12.5738 ± 0.0007 Å
• c: 15.3757 ± 0.0009 Å
• α: 66.967 ± 0.002°
• β: 76.565 ± 0.002°
• γ: 77.833 ± 0.002°
• Cell volume: 1440.34 ± 0.15 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes