Information card for entry 4334228

Structure parameters

• Formula: C54 H62 Fe N8 O3
• Calculated formula: C54 H62 Fe N8 O3
• SMILES: O1CCCC1.[Fe]1234([n]5ccccc5C(=N1=Cc1[n]2cccc1)C(=O)Nc1c(cccc1C(C)C)C(C)C)[n]1ccccc1C(=N3=Cc1[n]4cccc1)C(=O)Nc1c(cccc1C(C)C)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: 34.168 ± 0.005 Å
• b: 17.174 ± 0.003 Å
• c: 18.038 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10585 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 54
• Hermann-Mauguin space group symbol: P c c a
• Hall space group symbol: -P 2a 2ac
• Residual factor for all reflections: 0.1284
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No