Information card for entry 1549629

Structure parameters

• Formula: C48 H86 B Fe K2 N2 O6 P3
• Calculated formula: C48 H86 B Fe K2 N2 O6 P3
• SMILES: [FeH]12([P](C(C)C)(C(C)C)c3ccccc3[B](c3c([P]1(C(C)C)C(C)C)cccc3)(c1c([P](C(C)C)C(C)C)cccc1)[H]2)[N]#N.[K]1[O](C)CC[O]1C.[K]12([O](C)CC[O]1C)[O](C)CC[O]2C
• Title of publication: Electrophile-promoted Fe-to-N₂ hydride migration in highly reduced Fe(N₂)(H) complexes.
• Authors of publication: Deegan, Meaghan M.; Peters, Jonas C.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 29
• Pages of publication: 6264 - 6270
• a: 12.8973 ± 0.0007 Å
• b: 12.5342 ± 0.0006 Å
• c: 17.2106 ± 0.0008 Å
• α: 90°
• β: 98.668 ± 0.002°
• γ: 90°
• Cell volume: 2750.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.04 K
• Number of distinct elements: 8
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No