Information card for entry 4315981

Structure parameters

• Common name: 2
• Formula: C39 H56 Fe N3
• Calculated formula: C39 H56 Fe N3
• SMILES: [Fe]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)=NC12CC3CC(C2)CC(C1)C3
• Title of publication: Three-Coordinate Terminal Imidoiron(III) Complexes: Structure, Spectroscopy, and Mechanism of Formation
• Authors of publication: Ryan E. Cowley; Nathan J. DeYonker; Nathan A. Eckert; Thomas R. Cundari; Serena DeBeer; Eckhard Bill; Xavier Ottenwaelder; Christine Flaschenriem; Patrick L. Holland
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 6172 - 6187
• a: 11.134 ± 0.003 Å
• b: 12.925 ± 0.004 Å
• c: 25.274 ± 0.008 Å
• α: 90°
• β: 93.059 ± 0.006°
• γ: 90°
• Cell volume: 3631.9 ± 1.9 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0934
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No