Information card for entry 4073193

Structure parameters

• Formula: C11 H9 Fe N
• Calculated formula: C11 H9 Fe N
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C#N)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Mercury-Free Preparation, Characterization, and Molecular Structure of Tricyanovinylferrocene Using an Unusual Reaction between Ferrocene and Tetracyanoethylene
• Authors of publication: Nemykin, Victor N.; Maximov, Alexander Y.; Koposov, Alexey Y.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 13
• Pages of publication: 3138
• a: 7.632 ± 0.0015 Å
• b: 10.454 ± 0.002 Å
• c: 11.228 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 895.8 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for all reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9419
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No