Information card for entry 1558805

Structure parameters

• Formula: C50.5 H70 Fe2 N4 S Si
• Calculated formula: C50.5 H70 Fe2 N4 S Si
• Title of publication: The influences of carbon donor ligands on biomimetic multi-iron complexes for N2 reduction
• Authors of publication: Nagelski, Alexandra L.; Fataftah, Majed S.; Bollmeyer, Melissa M.; McWilliams, Sean F.; MacMillan, Samantha N.; Mercado, Brandon Q.; Lancaster, Kyle M.; Holland, Patrick L.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 15.284 ± 0.0003 Å
• b: 14.0745 ± 0.0003 Å
• c: 22.2861 ± 0.0004 Å
• α: 90°
• β: 94.457 ± 0.002°
• γ: 90°
• Cell volume: 4779.57 ± 0.16 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.0449
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No