Information card for entry 4120512

Structure parameters

• Common name: CP3HFeBr
• Formula: C43 H61 Br Fe P3
• Calculated formula: C43 H61 Br Fe P3
• SMILES: Br[Fe]12[P](C(C)C)(C(C)C)c3c(C(c4c([P]2(C(C)C)C(C)C)cccc4)c2ccccc2[P]1(C(C)C)C(C)C)cccc3.c1ccccc1
• 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: 12.5154 ± 0.0008 Å
• b: 15.322 ± 0.001 Å
• c: 20.9097 ± 0.001 Å
• α: 90°
• β: 92.849 ± 0.003°
• γ: 90°
• Cell volume: 4004.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.188
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No