Information card for entry 4317173

Structure parameters

• Formula: C38 H47 Fe2 N5 O4
• Calculated formula: C38 H47 Fe2 N5 O4
• SMILES: [Fe]1234[O]([Fe]567[O]4c4ccccc4C[N]5(CC[N]6(Cc4ccccc4O7)C)C)c4ccccc4C[N]1(CC[N]2(Cc1ccccc1O3)C)C.N#CC
• Title of publication: Iron(II) Complexes with Tetradentate Bis(aminophenolate) Ligands: Synthesis and Characterization, Solution Behavior, and Reactivity with O2
• Authors of publication: Christopher J. Whiteoak; Rafael Torres Martin de Rosales; Andrew J. P. White; George J. P. Britovsek
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 11106 - 11117
• a: 11.7368 ± 0.0002 Å
• b: 17.9168 ± 0.0002 Å
• c: 18.1254 ± 0.0003 Å
• α: 90°
• β: 107.15 ± 0.0017°
• γ: 90°
• Cell volume: 3642.04 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0571
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No