Information card for entry 2205938

Structure parameters

• Common name: 4-nitrophenylpropiolic acid
• Chemical name: 4-nitrophenylpropynoic acid
• Formula: C9 H5 N O4
• Calculated formula: C9 H5 N O4
• SMILES: O=C(O)C#Cc1ccc(N(=O)=O)cc1
• Title of publication: A rare <i>syn</i>‒<i>anti</i> catemer in 4-nitrophenylpropiolic acid
• Authors of publication: Dinabandhu Das; Gautam R. Desiraju; Ram K. R. Jetti; Ronald Boese
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1588 - o1589
• a: 3.726 ± 0.002 Å
• b: 7.511 ± 0.005 Å
• c: 29.983 ± 0.018 Å
• α: 90°
• β: 91.937 ± 0.012°
• γ: 90°
• Cell volume: 838.6 ± 0.9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1127
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes