Information card for entry 4124418

Structure parameters

• Formula: C66 H62 B2 Fe2 N14
• Calculated formula: C66 H62 B2 Fe2 N14
• SMILES: [BH]12n3c(cc(c4ccccc4)[n]3[Fe]([N]#[N][Fe]34[n]5c(cc(C)n5[BH](n5c(cc(c6ccccc6)[n]35)C)n3c(cc(c5ccccc5)[n]43)C)c3ccccc3)([n]3c(cc(C)n13)c1ccccc1)[n]1c(cc(C)n21)c1ccccc1)C.c1ccccc1
• Title of publication: A Terminal N2 Complex of High-Spin Iron(I) in a Weak, Trigonal Ligand Field.
• Authors of publication: McSkimming, Alex; Harman, W. Hill
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 28
• Pages of publication: 8940 - 8943
• a: 19.743 ± 0.0007 Å
• b: 13.7058 ± 0.0005 Å
• c: 22.0232 ± 0.0008 Å
• α: 90°
• β: 97.4449 ± 0.0006°
• γ: 90°
• Cell volume: 5909.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No