Information card for entry 7220942

Structure parameters

• Formula: C7 H6 N2 O5
• Calculated formula: C7 H6 N2 O5
• SMILES: c1(c(cc(cc1)N(=O)=O)N(=O)=O)OC
• Title of publication: Low temperature phase transition induced biaxial negative thermal expansion of 2,4-dinitroanisole
• Authors of publication: Takahashi, Hiroki; Tamura, Rui
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 46
• Pages of publication: 8888
• a: 3.88 ± 0.002 Å
• b: 13.786 ± 0.007 Å
• c: 15.404 ± 0.009 Å
• α: 90°
• β: 95.639 ± 0.007°
• γ: 90°
• Cell volume: 820 ± 0.8 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 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: 0.0615
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No