Information card for entry 4084375

Structure parameters

• Formula: C45 H60 Fe N6
• Calculated formula: C45 H60 Fe N6
• Title of publication: Electronic Structure Determination of Pyridine N-Heterocyclic Carbene Iron Dinitrogen Complexes and Neutral Ligand Derivatives.
• Authors of publication: Darmon, Jonathan M.; Yu, Renyuan Pony; Semproni, Scott P.; Turner, Zoë R; Stieber, S Chantal E; DeBeer, Serena; Chirik, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5423 - 5433
• a: 10.1532 ± 0.001 Å
• b: 14.2472 ± 0.0014 Å
• c: 13.6316 ± 0.0014 Å
• α: 90°
• β: 95.492 ± 0.001°
• γ: 90°
• Cell volume: 1962.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0806
• 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