Information card for entry 2218896

Structure parameters

• Chemical name: 1-[(<i>Z</i>)-2-Cyano-2-(2-pyridyl)vinyl]ferrocene
• Formula: C18 H14 Fe N2
• Calculated formula: C18 H14 Fe N2
• SMILES: [Fe]12345678([cH]9[c]1([cH]2[cH]3[cH]59)/C=C(c1ncccc1)/C#N)[cH]1[cH]4[cH]8[cH]6[cH]71
• Title of publication: 1-[(<i>Z</i>)-2-Cyano-2-(2-pyridyl)vinyl]ferrocene
• 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: m1043
• a: 11.105 ± 0.002 Å
• b: 10.716 ± 0.002 Å
• c: 12.675 ± 0.003 Å
• α: 90°
• β: 106.95 ± 0.03°
• γ: 90°
• Cell volume: 1442.8 ± 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: 0.0591
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes