Information card for entry 1558804

Structure parameters

• Formula: C44 H74.63 Fe K N2 O7.5 Si
• Calculated formula: C44 H74.626 Fe K N2 O7.5 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: 12.7212 ± 0.0004 Å
• b: 13.5703 ± 0.0004 Å
• c: 14.5849 ± 0.0005 Å
• α: 73.777 ± 0.002°
• β: 85.65 ± 0.003°
• γ: 86.169 ± 0.002°
• Cell volume: 2407.84 ± 0.14 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No