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Information card for entry 4325178
Preview
| Coordinates | 4325178.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H79 Cu5 Gd N14 O30 |
|---|---|
| Calculated formula | C54 H65 Cu5 Gd N14 O29 |
| SMILES | [Gd]12345([O]6[Cu]78([O]C9=[N]6[Cu]6([O]4[N]4=C(O6)[C@@H]([NH2][Cu]64([O]3[N]3=C(O6)[C@@H]([NH2][Cu]43[O]2[N]2=C(O4)[C@@H]([NH2][Cu]32([O]1[N]7=C(O3)[C@@H]([NH2]8)Cc1ccccc1)[OH2])Cc1ccccc1)Cc1ccccc1)[OH2])Cc1ccccc1)[NH2][C@H]9Cc1ccccc1)[OH2])([O]=N(=O)O5)OC(=O)[C@@H]([NH3+])Cc1ccccc1.O=N(=O)[O-].O=N(=O)[O-].O.O.O.O.O |
| Title of publication | Gd(III)[15-Metallacrown-5] Recognition of Chiral α-Amino Acid Analogues |
| Authors of publication | Choong-Sun Lim; Joseph Jankolovits; Peng Zhao; Jeff W. Kampf; Vincent L. Pecoraro |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 4832 - 4841 |
| a | 15.092 ± 0.003 Å |
| b | 16.734 ± 0.003 Å |
| c | 28.419 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7177 ± 2 Å3 |
| Cell temperature | 118 ± 2 K |
| Ambient diffraction temperature | 118 ± 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 | 0.0627 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.1065 |
| Weighted residual factors for all reflections included in the refinement | 0.1116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179354 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/51. |
4325178.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4325178.cif |
| 43631 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4325178 via cif-deposit CGI script. |
4325178.cif |
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