Information card for entry 1543383

Structure parameters

• Formula: C74 H69 B4 Fe2 N19 O2 S
• Calculated formula: C74 H69 B4 Fe2 N19 O2 S
• SMILES: [Fe]1234([n]5c(cccc5[B](n5[n]3ccc5)(n3[n]4ccc3)c3ccccc3)[B](n3[n]1ccc3)(n1[n]2ccc1)c1ccccc1)N=S(=O)(O[Fe]1234[n]5c(cccc5[B](n5[n]1ccc5)(n1[n]2ccc1)c1ccccc1)[B](n1[n]3ccc1)(n1[n]4ccc1)c1ccccc1)c1ccc(C(C)(C)C)cc1.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: 13.5661 ± 0.0012 Å
• b: 16.623 ± 0.0014 Å
• c: 19.6115 ± 0.0017 Å
• α: 68.407 ± 0.003°
• β: 83.226 ± 0.003°
• γ: 68.207 ± 0.003°
• Cell volume: 3817.4 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1121
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1918
• Weighted residual factors for all reflections included in the refinement: 0.2093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No