Information card for entry 4120515

Structure parameters

• Common name: [CP3FeN2][K(Et2O)3]
• Formula: C49 H84 Fe K N2 O3 P3
• Calculated formula: C49 H84 Fe K N2 O3 P3
• SMILES: [Fe]123([P](c4c(C3(c3c([P]2(C(C)C)C(C)C)cccc3)c2ccccc2[P]1(C(C)C)C(C)C)cccc4)(C(C)C)C(C)C)[N]#[N][K]([O](CC)CC)([O](CC)CC)[O](CC)CC
• Title of publication: Catalytic Reduction of N2 to NH3 by an Fe-N2 Complex Featuring a C-Atom Anchor.
• Authors of publication: Creutz, Sidney E.; Peters, Jonas C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 3
• Pages of publication: 1105 - 1115
• a: 10.9229 ± 0.0004 Å
• b: 26.9376 ± 0.001 Å
• c: 17.6054 ± 0.0007 Å
• α: 90°
• β: 94.663 ± 0.002°
• γ: 90°
• Cell volume: 5163 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No