Information card for entry 4120514

Structure parameters

• Common name: CP3FeN2
• Formula: C37 H54 Fe N2 P3
• Calculated formula: C37 H54 Fe N2 P3
• SMILES: [Fe]123([P](c4c(C3(c3ccccc3[P]1(C(C)C)C(C)C)c1c([P]2(C(C)C)C(C)C)cccc1)cccc4)(C(C)C)C(C)C)[N]#N
• 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: 19.4069 ± 0.0005 Å
• b: 19.4069 ± 0.0005 Å
• c: 47.9751 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 15648 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No