Information card for entry 7012369

Structure parameters

• Formula: C22 H18 Fe N4
• Calculated formula: C22 H18 Fe N4
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)/N=C/c1ncccc1)[c]1([cH]8[cH]7[cH]6[cH]51)/N=C/c1ncccc1
• Title of publication: Synthetic, spectroscopic and olefin oligomerisation studies on nickel and palladium complexes containing ferrocene substituted nitrogen donor ligands
• Authors of publication: Gibson, Vernon C.; Halliwell, Catherine M.; Long, Nicholas J.; Oxford, Philip J.; Smith, Andrew M.; White, Andrew J. P.; Williams, David J.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 5
• Pages of publication: 918
• a: 16.4177 ± 0.0014 Å
• b: 10.4738 ± 0.0014 Å
• c: 20.9191 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3597.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for all reflections: 0.1108
• Weighted residual factors for significantly intense reflections: 0.0827
• Goodness-of-fit parameter for all reflections: 1.019
• Goodness-of-fit parameter for significantly intense reflections: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No