Information card for entry 4325678

Structure parameters

• Common name: (PPh4)[Fe(L-O)]
• Formula: C54 H52 Fe N4 O4 P
• Calculated formula: C54 H52 Fe N4 O4 P
• SMILES: c12ccccc1N1C(=O)C(C)(C)O[Fe]341[N]2(c1ccccc1N3C(=O)C(C)C)c1ccccc1N4C(=O)C(C)C.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Oxygen Activation and Intramolecular C-H Bond Activation by an Amidate-Bridged Diiron(II) Complex
• Authors of publication: Matthew B. Jones; Kenneth I. Hardcastle; Karl S. Hagen; Cora E. MacBeth
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 6402 - 6404
• a: 24.3796 ± 0.0005 Å
• b: 13.1251 ± 0.0002 Å
• c: 35.6256 ± 0.0008 Å
• α: 90°
• β: 94.694 ± 0.001°
• γ: 90°
• Cell volume: 11361.4 ± 0.4 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1704
• Weighted residual factors for all reflections included in the refinement: 0.1802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No