Information card for entry 4120513

Structure parameters

• Common name: CP3FeN2H
• Formula: C37 H55 Fe N2 P3
• Calculated formula: C37 H55 Fe N2 P3
• SMILES: [FeH]123([P](c4c(cccc4)C3(c3c([P]1(C(C)C)C(C)C)cccc3)c1c([P]2(C(C)C)C(C)C)cccc1)(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: 10.8051 ± 0.0003 Å
• b: 15.4905 ± 0.0005 Å
• c: 20.738 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3471.05 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No