Information card for entry 4127262

Structure parameters

• Formula: C96 H126 B Br Fe O6 P3
• Calculated formula: C96 H126 B Br Fe O6 P3
• SMILES: Br[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)c4ccccc4[B]3(c3c([P]2(c2cc(c(OC)c(c2)C(C)C)C(C)C)c2cc(c(OC)c(C(C)C)c2)C(C)C)cccc3)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
• 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: 13.3439 ± 0.0011 Å
• b: 13.9184 ± 0.0011 Å
• c: 25.1806 ± 0.0019 Å
• α: 93.843 ± 0.005°
• β: 90.086 ± 0.005°
• γ: 109.902 ± 0.005°
• Cell volume: 4386 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 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: 0.1526
• Residual factor for significantly intense reflections: 0.1122
• Weighted residual factors for significantly intense reflections: 0.2578
• Weighted residual factors for all reflections included in the refinement: 0.2874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No