Information card for entry 7220945

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: 3.8278 ± 0.0018 Å
• b: 13.813 ± 0.006 Å
• c: 15.364 ± 0.008 Å
• α: 90°
• β: 96.512 ± 0.007°
• γ: 90°
• Cell volume: 807.1 ± 0.7 ų
• Cell temperature: 128 K
• Ambient diffraction temperature: 128 ± 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: 0.0457
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No