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Information card for entry 4121800
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Coordinates | 4121800.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | [NMe_4]_2 [L_2 Cu_4 (μ_4-O)] |
---|---|
Formula | C52 H28 Cu4 N12 O9 |
Calculated formula | C52 H28 Cu4 N12 O9 |
SMILES | c1cc2C(=O)N3[Cu]45678[n]2c(c1)C(=O)N4c1c(cccc1)N1C(=O)c2cccc4C(=O)N(c9c3cccc9)[Cu]3981([n]24)[O]15[Cu]24563[n]3c6cccc3C(=O)N4c3c(cccc3)N3C(=O)c4cccc8C(=O)N(c%10c(cccc%10)N2C6=O)[Cu]79153[n]48 |
Title of publication | Hydroxo-Bridged Dicopper(II,III) and -(III,III) Complexes: Models for Putative Intermediates in Oxidation Catalysis. |
Authors of publication | Halvagar, Mohammad Reza; Solntsev, Pavlo V.; Lim, Hyeongtaek; Hedman, Britt; Hodgson, Keith O.; Solomon, Edward I.; Cramer, Christopher J.; Tolman, William B. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2014 |
Journal volume | 136 |
Journal issue | 20 |
Pages of publication | 7269 - 7272 |
a | 14.5216 ± 0.0007 Å |
b | 14.5216 ± 0.0007 Å |
c | 15.9314 ± 0.0011 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3359.6 ± 0.3 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 5 |
Space group number | 121 |
Hermann-Mauguin space group symbol | I -4 2 m |
Hall space group symbol | I -4 2 |
Residual factor for all reflections | 0.0427 |
Residual factor for significantly intense reflections | 0.0379 |
Weighted residual factors for significantly intense reflections | 0.1052 |
Weighted residual factors for all reflections included in the refinement | 0.1094 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4121800.html
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