Information card for entry 4134777

Structure parameters

• Formula: C58 H82 Fe2 N6
• Calculated formula: C58 H82 Fe2 N6
• SMILES: [Fe]123[Fe]4(n5c(c6[n]2c(c2n1c(cc2C(C)(C)C)C(C)(C)C)ccc6)c(cc5C(C)(C)C)C(C)(C)C)n1c(cc(c1c1[n]4c(ccc1)c1n3c(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Unusual Dinitrogen Binding and Electron Storage in Dinuclear Iron Complexes.
• Authors of publication: Sorsche, Dieter; Miehlich, Matthias E.; Searles, Keith; Gouget, Guillaume; Zolnhofer, Eva M.; Fortier, Skye; Chen, Chun-Hsing; Gau, Michael; Carroll, Patrick J.; Murray, Christopher B.; Caulton, Kenneth G.; Khusniyarov, Marat M.; Meyer, Karsten; Mindiola, Daniel J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 9.8917 ± 0.0005 Å
• b: 13.3478 ± 0.0007 Å
• c: 20.5374 ± 0.001 Å
• α: 81.598 ± 0.001°
• β: 87.079 ± 0.001°
• γ: 89.906 ± 0.001°
• Cell volume: 2679 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for all reflections: 0.1091
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0509
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No