Information card for entry 2231481

Structure parameters

• Chemical name: 3-Ferrocenyl-2-(4-nitrophenyl)acrylonitrile
• Formula: C19 H14 Fe N2 O2
• Calculated formula: C19 H14 Fe N2 O2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82/C=C(/c1ccc(cc1)N(=O)=O)C#N
• Title of publication: 3-Ferrocenyl-2-(4-nitrophenyl)acrylonitrile
• Authors of publication: Nyamori, Vincent O.; Moodley, Narainamah N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: m1293
• a: 6.7186 ± 0.0014 Å
• b: 28.036 ± 0.006 Å
• c: 8.4165 ± 0.0018 Å
• α: 90°
• β: 90.108 ± 0.006°
• γ: 90°
• Cell volume: 1585.4 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1231
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes