Information card for entry 4119544

Structure parameters

• Formula: C60 H82 B2 Fe2 N2 P4
• Calculated formula: C60 H82 B2 Fe2 N2 P4
• SMILES: [Fe]123([P](C(C)C)(c4c(cccc4)[B]3([C]32=CC=CC=C3)c2c([P]1(C(C)C)C(C)C)cccc2)C(C)C)[N]#[N][Fe]1234[P](c5c(cccc5)[B]3([C]32=[CH]4C=CC=C3)c2c([P]1(C(C)C)C(C)C)cccc2)(C(C)C)C(C)C
• Title of publication: H-H and Si-H Bond Addition to Fe\τbNNR2 Intermediates Derived from N2
• Authors of publication: Daniel L. M. Suess; Jonas C. Peters
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 4938 - 4941
• a: 13.608 ± 0.0005 Å
• b: 22.6752 ± 0.0007 Å
• c: 18.8057 ± 0.0007 Å
• α: 90°
• β: 103.366 ± 0.001°
• γ: 90°
• Cell volume: 5645.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0668
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No