Information card for entry 7012966

Structure parameters

• Formula: C36 H44 Cl4 Fe2 N4
• Calculated formula: C36 H44 Cl4 Fe2 N4
• SMILES: c1[n]2c(C=[N](c3c(cccc3C(C)C)C(C)C)[Fe]32(Cl)[Cl][Fe]2([n]4ccccc4C=[N]2c2c(cccc2C(C)C)C(C)C)(Cl)[Cl]3)ccc1
• Title of publication: Iron complexes bearing iminopyridine and aminopyridine ligands as catalysts for atom transfer radical polymerisation
• Authors of publication: Gibson, Vernon C.; O'Reilly, Rachel K.; Wass, Duncan F.; White, Andrew J. P.; Williams, David J.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 14
• Pages of publication: 2824
• a: 9.805 ± 0.002 Å
• b: 14.496 ± 0.002 Å
• c: 14.204 ± 0.002 Å
• α: 90°
• β: 107.345 ± 0.015°
• γ: 90°
• Cell volume: 1927.1 ± 0.6 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• 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: 0.0609
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No