Information card for entry 4123912

Structure parameters

• Formula: C78 H81 B2 F24 Fe N P3
• Calculated formula: C78 H81 B2 F24 Fe N P3
• SMILES: [Fe]12([P](C(C)C)(c3c(B(c4c([P]2(C(C)C)C(C)C)cccc4)c2c([P]1(C(C)C)C(C)C)cccc2)cccc3)C(C)C)=NC12CC3CC(C2)CC(C1)C3.FC(F)(F)c1cc(cc(C(F)(F)F)c1)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(C(F)(F)F)cc(c1)C(F)(F)F
• Title of publication: Characterization of an Fe≡N-NH2 Intermediate Relevant to Catalytic N2 Reduction to NH3.
• Authors of publication: Anderson, John S.; Cutsail, 3rd, George E; Rittle, Jonathan; Connor, Bridget A.; Gunderson, William A.; Zhang, Limei; Hoffman, Brian M.; Peters, Jonas C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 24
• Pages of publication: 7803 - 7809
• a: 14.2869 ± 0.0009 Å
• b: 14.7963 ± 0.0009 Å
• c: 19.1431 ± 0.0011 Å
• α: 98.092 ± 0.002°
• β: 109.786 ± 0.002°
• γ: 91.271 ± 0.003°
• Cell volume: 3759.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1075
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No