Information card for entry 7029662

Structure parameters

• Formula: C29 H28 B2 F8 Fe N6 S
• Calculated formula: C29 H28 B2 F8 Fe N6 S
• SMILES: [Fe]1234([S](CCC#N)c5ccccc5C[N]1(Cc1cccc[n]21)C(c1cccc[n]31)c1cccc[n]41)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Thioether-ligated iron(ii) and iron(iii)-hydroperoxo/alkylperoxo complexes with an H-bond donor in the second coordination sphere.
• Authors of publication: Widger, Leland R.; Jiang, Yunbo; McQuilken, Alison C.; Yang, Tzuhsiung; Siegler, Maxime A.; Matsumura, Hirotoshi; Moënne-Loccoz, Pierre; Kumar, Devesh; de Visser, Sam P.; Goldberg, David P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 20
• Pages of publication: 7522 - 7532
• a: 10.6689 ± 0.0002 Å
• b: 12.0355 ± 0.0002 Å
• c: 13.0403 ± 0.0003 Å
• α: 80.5885 ± 0.0018°
• β: 88.0024 ± 0.0018°
• γ: 68.543 ± 0.002°
• Cell volume: 1536.85 ± 0.06 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No