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Information card for entry 4336653
Preview
| Coordinates | 4336653.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C154 H170 Mn6 N20 O32 |
|---|---|
| Calculated formula | C114 H98 Mn6 N12 O24 |
| SMILES | [N]12=C(c3[n](cccc3)[Mn]3451O[N]1=C(c6cccc[n]6[Mn]6781[O]3[Mn]1([N](=C(c3[n]1cccc3)C)O6)(O2)([O]=C(O8)C1[C@@H](C([C@H]1c1ccccc1)C(=O)[O-])c1ccccc1)[O]=C(C1[C@@H](C(C2=[O][Mn]3689[N](O[Mn]%10%11%12([N](=C(c%13[n]%10cccc%13)C)O[Mn]%10([N](=C(c%13cccc[n]%10%13)C)O8)([O]6%11)(O2)[O]=C(O%12)C2[C@H](C([C@@H]2c2ccccc2)C(=O)[O-])c2ccccc2)[O]=C(C2[C@H](C(C(=[O]4)O7)[C@@H]2c2ccccc2)c2ccccc2)O9)=C(c2[n]3cccc2)C)[C@H]1c1ccccc1)c1ccccc1)O5)C)C |
| Title of publication | Dimeric and Tetrameric Supramolecular Aggregates of Single-Molecule Magnets via Carboxylate Substitution |
| Authors of publication | Andrew M. Mowson; Tu N. Nguyen; Khalil A. Abboud; George Christou |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 12320 - 12322 |
| a | 13.5272 ± 0.0005 Å |
| b | 15.9384 ± 0.0005 Å |
| c | 17.8515 ± 0.0006 Å |
| α | 76.015 ± 0.001° |
| β | 80.849 ± 0.001° |
| γ | 80.895 ± 0.001° |
| Cell volume | 3658.3 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0381 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0934 |
| Weighted residual factors for all reflections included in the refinement | 0.0955 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179469 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/66. |
4336653.cif |
| 102660 | 2014-02-21 | cif/ Adding structures of 4336653 via cif-deposit CGI script. |
4336653.cif |
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Users of the data should acknowledge the original authors of the
structural data.