Information card for entry 1549631

Structure parameters

• Formula: C47 H81 B Fe N3 P3 Si2
• Calculated formula: C47 H81 B Fe N3 P3 Si2
• SMILES: [Fe]12([P](C(C)C)(c3c(cccc3)[B]([H]2)(c2c(P(C(C)C)C(C)C)cccc2)c2c([P]1(C(C)C)C(C)C)cccc2)C(C)C)(NN1[Si](C)(CC[Si]1(C)C)C)C#[N]C(C)(C)C
• 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: 11.3085 ± 0.0005 Å
• b: 24.2407 ± 0.0012 Å
• c: 37.5101 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10282.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.97 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No