Information card for entry 1543379

Structure parameters

• Formula: C29 H25 B2 Fe N9
• Calculated formula: C29 H25 B2 Fe N9
• SMILES: [B]12(c3cccc4[B]5(c6ccccc6)n6ccc[n]6[Fe]([n]34)([n]3cccn13)([n]1cccn21)[n]1cccn51)c1ccccc1
• Title of publication: Facile hydrogen atom transfer to iron(III) imido radical complexes supported by a dianionic pentadentate ligand
• Authors of publication: Spasyuk, Denis M.; Carpenter, Stephanie H.; Kefalidis, Christos E.; Piers, Warren E.; Neidig, Michael L.; Maron, Laurent
• Journal of publication: Chemical Science
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 5939 - 5944
• a: 14.0554 ± 0.0002 Å
• b: 8.4226 ± 0.0001 Å
• c: 26.8488 ± 0.0003 Å
• α: 90°
• β: 121.048 ± 0.001°
• γ: 90°
• Cell volume: 2723.08 ± 0.07 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No