Information card for entry 2207389

Structure parameters

• Chemical name: 3-Nitrocinnamic acid
• Formula: C9 H7 N O4
• Calculated formula: C9 H7 N O4
• SMILES: c1(cc(ccc1)N(=O)=O)/C=C/C(=O)O
• Title of publication: 3-Nitrocinnamic acid
• Authors of publication: Udaya lakshmi, K.; Thamotharan, S.; Srinivasan, M.; Ramamurthi, K.; Varghese, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3636 - o3638
• a: 3.7756 ± 0.0002 Å
• b: 9.4584 ± 0.0013 Å
• c: 24.295 ± 0.004 Å
• α: 90°
• β: 90.875 ± 0.008°
• γ: 90°
• Cell volume: 867.5 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0693
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes