Information card for entry 4126612

Structure parameters

• Formula: C180 H208 Fe2 N18 Na2 O4
• Calculated formula: C180 H208 Fe2 N18 Na2 O4
• SMILES: [Fe]12([N](=C(N1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)(C)C)C(c1ccccc1)c1ccccc1)N=C(C(C)(C)C)C(C)(C)C)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)(C)C)C(c1ccccc1)c1ccccc1)N=N#[N][Na]([O](CC)CC)([O](CC)CC)[N]#N=N[Fe]1([N](=C(N1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)(C)C)C(c1ccccc1)c1ccccc1)N=C(C(C)(C)C)C(C)(C)C)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)(C)C)C(c1ccccc1)c1ccccc1)N=N#[N][Na]([N]#N=N2)([O](CC)CC)[O](CC)CC
• Title of publication: A Terminal Iron(IV) Nitride Supported by a Super Bulky Guanidinate Ligand and Examination of Its Electronic Structure and Reactivity.
• Authors of publication: Maity, Arnab K.; Murillo, Jesse; Metta-Magaña, Alejandro J; Pinter, Balazs; Fortier, Skye
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 16.192 ± 0.002 Å
• b: 21.042 ± 0.003 Å
• c: 24.586 ± 0.003 Å
• α: 90°
• β: 101.876 ± 0.003°
• γ: 90°
• Cell volume: 8197.4 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No