Information card for entry 4314940

Structure parameters

• Formula: C35 H39 B2 F8 Fe N13 O
• Calculated formula: C35 H32 B2 F8 Fe N13 O
• SMILES: [Fe]1234([n]5ccn(C)c5C=[N]1c1ccccc1N=Cc1[n]2ccn1C)[n]1ccn(C)c1C=Nc1ccccc1[N]3=Cc1[n]4ccn1C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O=CN(C)C
• Title of publication: Stable Eight-Coordinate Iron(III/II) Complexes
• Authors of publication: Ashis K. Patra; Koustubh S. Dube; Georgia C. Papaefthymiou; Jeanet Conradie; Abhik Ghosh; Todd C. Harrop
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 2032 - 2034
• a: 10.079 ± 0.005 Å
• b: 21.83 ± 0.005 Å
• c: 18.185 ± 0.005 Å
• α: 90 ± 0.005°
• β: 92.79 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3996 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1619
• Weighted residual factors for all reflections included in the refinement: 0.1868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No