Information card for entry 4317177

Structure parameters

• Formula: C56 H64 Fe2 N8 O5
• Calculated formula: C56 H64 Fe2 N8 O5
• SMILES: O([Fe]123([N](Cc4c(O1)cccc4)(CC[N]2(Cc1ccccc1O3)C)C)[n]1ccccc1)[Fe]123([N](Cc4c(cccc4)O1)(CC[N]2(Cc1ccccc1O3)C)C)[n]1ccccc1.c1ccccn1.c1ccccn1
• 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: 18.6514 ± 0.0004 Å
• b: 12.1264 ± 0.0003 Å
• c: 23.1478 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5235.44 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No