Information card for entry 2219076

Structure parameters

• Common name: [(<i>Z</i>)-1-(2-cyano-2-(pyridin-4-yl)vinyl)]ferrocene
• Chemical name: (<i>Z</i>)-3-Ferrocenyl-2-(4-pyridyl)propenenitrile
• Formula: C18 H14 Fe N2
• Calculated formula: C18 H14 Fe N2
• SMILES: [Fe]12345678([c]9(\C=C(/C#N)c%10ccncc%10)[cH]1[cH]2[cH]7[cH]39)[cH]1[cH]5[cH]6[cH]8[cH]41
• Title of publication: (<i>Z</i>)-3-Ferrocenyl-2-(4-pyridyl)propenenitrile
• Authors of publication: Fu, Xue-Qun; Wang, Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: m1072
• a: 11.52 ± 0.002 Å
• b: 6.065 ± 0.0015 Å
• c: 20.421 ± 0.005 Å
• α: 90°
• β: 91.194 ± 0.018°
• γ: 90°
• Cell volume: 1426.5 ± 0.6 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: 0.0674
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes