Information card for entry 4122959

Structure parameters

• Formula: C80 H111 Fe3 N8 Na O2
• Calculated formula: C80 H111 Fe3 N8 Na O2
• SMILES: N1([Fe]2(N([Fe]31N(c1c(C)cccc1C)C(=C(C(=[N]3c1c(cccc1C)C)C)C)C)[Fe]1[N](=C(C)C(=C(N1c1c(C)cccc1C)C)C)c1c(C)cccc1C)N(C(=C(C(=[N]2c1c(cccc1C)C)C)C)C)c1c(C)cccc1C)[Na]([O]1CCCC1)[O]1CCCC1.CCCCCC
• Title of publication: Alkali Metal Control over N-N Cleavage in Iron Complexes.
• Authors of publication: Grubel, Katarzyna; Brennessel, William W.; Mercado, Brandon Q.; Holland, Patrick L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141120101403003
• a: 11.9646 ± 0.001 Å
• b: 20.1695 ± 0.0017 Å
• c: 16.2286 ± 0.0014 Å
• α: 90°
• β: 111.334 ± 0.008°
• γ: 90°
• Cell volume: 3647.9 ± 0.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1318
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.1731
• Weighted residual factors for all reflections included in the refinement: 0.1992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No