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Information card for entry 4328886
Preview
Coordinates | 4328886.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Gd[15-MC Cu(II), L-phenylglycineHA-5](terephthalate) |
---|---|
Formula | C56 H87 Cu5 Gd N10 O37 |
Calculated formula | C56 H50 Cu5 Gd N10 O36 |
SMILES | [Gd]12345([O]6[Cu]78[NH2][C@H](C9=[N]8[O]5[Cu]5([NH2][C@H](C8=[N]5[O]3[Cu]3([NH2][C@H](C5=[N]3[O]2[Cu]2([O]5)[NH2][C@H](C3=[N]2[O]1[Cu]1([NH2][C@H](C(=[N]61)O7)c1ccccc1)O3)c1ccccc1)c1ccccc1)O8)c1ccccc1)(O9)[OH2])c1ccccc1)([O]=C(O4)c1ccc(cc1)C(=O)O)[OH2].O=C([O-])c1ccc(cc1)C(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O |
Title of publication | Influencing the Size and Anion Selectivity of Dimeric Ln3+[15-Metallacrown-5] Compartments through Systematic Variation of the Host Side Chains and Central Metal |
Authors of publication | Joseph Jankolovits; Choong-Sun Lim; Gellert Mezei; Jeff W. Kampf; Vincent L. Pecoraro |
Journal of publication | Inorganic Chemistry |
Year of publication | 2012 |
Journal volume | 51 |
Pages of publication | 4527 - 4538 |
a | 14.552 ± 0.0014 Å |
b | 15.9499 ± 0.0015 Å |
c | 31.34 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 7274.1 ± 1.2 Å3 |
Cell temperature | 85 ± 2 K |
Ambient diffraction temperature | 85 ± 2 K |
Number of distinct elements | 6 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.054 |
Residual factor for significantly intense reflections | 0.0435 |
Weighted residual factors for significantly intense reflections | 0.1263 |
Weighted residual factors for all reflections included in the refinement | 0.139 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.123 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/4328886.html
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Users of the data should acknowledge the original authors of the
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