Information card for entry 1549632

Structure parameters

• Formula: C49 H85 B Fe K N2 O P3 Si
• Calculated formula: C49 H85 B Fe K N2 O P3 Si
• SMILES: [FeH]12([P](c3c(cccc3)[B](c3c([P]1(C(C)C)C(C)C)cccc3)(c1ccccc1[P](C(C)C)C(C)C)[H]2)(C(C)C)C(C)C)[N]1=[N]([Si](C(C)C)(C(C)C)C(C)C)[K]1[O]1CCCC1
• 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: 12.4653 ± 0.0018 Å
• b: 13.091 ± 0.003 Å
• c: 21.997 ± 0.003 Å
• α: 97.411 ± 0.01°
• β: 95.734 ± 0.004°
• γ: 117.826 ± 0.008°
• Cell volume: 3095 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No