Information card for entry 4334226

Structure parameters

• Formula: C44 H72 Fe2 N8 Si4
• Calculated formula: C44 H72 Fe2 N8 Si4
• Title of publication: C-C Bond Formation and Related Reactions at the CNC Backbone in (smif)FeX (smif = 1,3-Di-(2-pyridyl)-2-azaallyl): Dimerizations, 3 + 2 Cyclization, and Nucleophilic Attack; Transfer Hydrogenations and Alkyne Trimerization (X = N(TMS)2, dpma = (Di-(2-pyridyl-methyl)-amide))
• Authors of publication: Brenda A. Frazier; Valerie A. Williams; Peter T. Wolczanski; Suzanne C. Bart; Karsten Meyer; Thomas R. Cundari; Emil B. Lobkovsky
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 3295 - 3312
• a: 8.5974 ± 0.0006 Å
• b: 12.1386 ± 0.0009 Å
• c: 12.596 ± 0.0009 Å
• α: 87.456 ± 0.005°
• β: 81.005 ± 0.005°
• γ: 69.286 ± 0.004°
• Cell volume: 1214.34 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0858
• 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: Yes
• Has Fobs: No