Information card for entry 2005910

Structure parameters

• Common name: 2,4-Dinitrocinnamic acid
• Chemical name: E-3-(2,4-Dinitrophenyl)-2-propenoic acid
• Formula: C9 H6 N2 O6
• Calculated formula: C9 H6 N2 O6
• SMILES: OC(=O)/C=C/c1c(cc(cc1)N(=O)=O)N(=O)=O
• Title of publication: 2,4-Dinitro-<i>trans</i>-cinnamic Acid
• Authors of publication: Thalladi, V. R.; Sharma, C. V. K.; Desiraju, G. R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 227 - 229
• a: 8.76 ± 0.009 Å
• b: 7.869 ± 0.005 Å
• c: 14.04 ± 0.01 Å
• α: 90°
• β: 93.12 ± 0.07°
• γ: 90°
• Cell volume: 966.4 ± 1.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 173 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: 0.06
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.091
• Weighted residual factors for significantly intense reflections: 0.084
• Goodness-of-fit parameter for all reflections: 1.024
• Goodness-of-fit parameter for significantly intense reflections: 1.124
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No