Information card for entry 4120517

Structure parameters

• Common name: CP3HFeI2
• Formula: C40.5 H59 Fe I2 P3
• Calculated formula: C40.5 H59 Fe I2 P3
• 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: 39.338 ± 0.002 Å
• b: 12.186 ± 0.0007 Å
• c: 18.667 ± 0.0011 Å
• α: 90°
• β: 111.327 ± 0.002°
• γ: 90°
• Cell volume: 8335.7 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.0501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No