Information card for entry 7114512

Structure parameters

• Formula: C14 H24 Cl2 Fe N2
• Calculated formula: C14 H24 Cl2 Fe N2
• SMILES: C1CCC(CC1)[N]1[Fe](Cl)(Cl)[N](=CC=1)C1CCCCC1
• Title of publication: Four-coordinate iron complexes bearing α-diimine ligands: efficient catalysts for Atom Transfer Radical Polymerisation (ATRP)
• Authors of publication: Gibson, Vernon C.; O'Reilly, Rachel K.; Reed, Warren; Wass, Duncan F.; White, Andrew J. P.; Williams, David J.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 17
• Pages of publication: 1850 - 1851
• a: 13.028 ± 0.003 Å
• b: 6.768 ± 0.002 Å
• c: 20.069 ± 0.005 Å
• α: 90°
• β: 101.501 ± 0.014°
• γ: 90°
• Cell volume: 1734 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections: 0.1555
• Weighted residual factors for significantly intense reflections: 0.1383
• Goodness-of-fit parameter for all reflections: 1.073
• Goodness-of-fit parameter for significantly intense reflections: 1.099
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No