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Information card for entry 4334228
Preview
Coordinates | 4334228.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C54 H62 Fe N8 O3 |
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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 Å3 |
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 |
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