Information card for entry 4334227

Structure parameters

• Formula: C68 H84 Fe2 N8 Si4
• Calculated formula: C68 H84 Fe2 N8 Si4
• SMILES: [Fe]123([n]4ccccc4[C@H]4[N]1([Fe]15([n]6ccccc6[C@@H]6[N]31[C@@H](C(=C6c1ccc(cc1)C)c1ccc(cc1)C)c1[n]5cccc1)N([Si](C)(C)C)[Si](C)(C)C)[C@H](C(=C4c1ccc(cc1)C)c1ccc(cc1)C)c1[n]2cccc1)N([Si](C)(C)C)[Si](C)(C)C
• 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: 13.8897 ± 0.0007 Å
• b: 35.0779 ± 0.0017 Å
• c: 15.5291 ± 0.0008 Å
• α: 90°
• β: 90.361 ± 0.002°
• γ: 90°
• Cell volume: 7566 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.074
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No