Information card for entry 1519187

Structure parameters

• Formula: C22 H18 Fe N2
• Calculated formula: C22 H18 Fe N2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C=C(c1ncccc1)c1ncccc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: 1-(2,2-bis(Pyrid-2-yl)ethenyl)ferrocene
• Authors of publication: Tucker, J. H. R.; Hursthouse, Michael B.; Coles, Simon J.; Carr, J. D.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 1997
• Pages of publication: 90
• a: 7.5921 ± 0.0011 Å
• b: 14.9902 ± 0.0009 Å
• c: 15.372 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1749.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0541
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections: 0.0962
• Weighted residual factors for significantly intense reflections: 0.0937
• Goodness-of-fit parameter for all reflections: 0.887
• Goodness-of-fit parameter for significantly intense reflections: 0.994
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No