Information card for entry 4127263

Structure parameters

• Formula: C101 H138 B Fe N2 O6 P3
• Calculated formula: C101 H138 B Fe N2 O6 P3
• SMILES: [Fe]123([P](c4cc(c(OC)c(c4)C(C)C)C(C)C)(c4cc(c(OC)c(c4)C(C)C)C(C)C)c4c(cccc4)[B]3(c3ccccc3[P]2(c2cc(c(OC)c(c2)C(C)C)C(C)C)c2cc(c(OC)c(c2)C(C)C)C(C)C)c2c([P]1(c1cc(c(OC)c(c1)C(C)C)C(C)C)c1cc(c(OC)c(c1)C(C)C)C(C)C)cccc2)[N]#N.C(CC)CC
• Title of publication: Characterization of the Earliest Intermediate of Fe-N₂ Protonation: CW and Pulse EPR Detection of an Fe-NNH Species and Its Evolution to Fe-NNH₂<sup/>.
• Authors of publication: Nesbit, Mark A.; Oyala, Paul H.; Peters, Jonas C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 20
• Pages of publication: 8116 - 8127
• a: 11.8779 ± 0.0008 Å
• b: 14.7827 ± 0.0009 Å
• c: 27.0968 ± 0.0017 Å
• α: 86.055 ± 0.003°
• β: 81.569 ± 0.003°
• γ: 89.245 ± 0.003°
• Cell volume: 4695.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1263
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No