Information card for entry 1549630

Structure parameters

• Formula: C64 H95 B Fe K N2 O10 P3
• Calculated formula: C64 H95 B Fe K N2 O10 P3
• SMILES: [FeH]123([P](c4c(cccc4)[B]3(c3c([P]1(C(C)C)C(C)C)cccc3)c1c([P]2(C(C)C)C(C)C)cccc1)(C(C)C)C(C)C)[N]#N.[K]12345678([O]9CC[O]1CC[O]2CC[O]3CC[O]4c1ccccc19)[O]1c2ccccc2[O]5CC[O]6CC[O]7CC[O]8CC1
• 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: 11.3464 ± 0.0004 Å
• b: 35.5398 ± 0.0014 Å
• c: 15.8541 ± 0.0006 Å
• α: 90°
• β: 90.839 ± 0.001°
• γ: 90°
• Cell volume: 6392.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.0593
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No