Information card for entry 4334225

Structure parameters

• Formula: C40 H64 Fe2 N8 Si4
• Calculated formula: C40 H64 Fe2 N8 Si4
• SMILES: Cc1cccc2C=[N]3[C@H]4[C@H](c5[n](c(ccc5)C)[Fe@]3([n]12)N([Si](C)(C)C)[Si](C)(C)C)[N]1=Cc2cccc(C)[n]2[Fe@]1([n]1c4cccc1C)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: 9.1297 ± 0.0005 Å
• b: 18.5891 ± 0.0009 Å
• c: 14.2734 ± 0.0009 Å
• α: 90°
• β: 104.629 ± 0.003°
• γ: 90°
• Cell volume: 2343.9 ± 0.2 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: 0.0508
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No