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Information card for entry 4336704
Preview
| Coordinates | 4336704.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C53 H58 N6 O15 Zn4 |
|---|---|
| Calculated formula | C52 H54 N6 O14 Zn4 |
| SMILES | [Zn]1234([O]56[Zn]789([O]%10[Zn]%11%12%13([N](c%14c(cccc%14)[O]17%13)=C(C)c1cccc(C(C)=[N]%12c7ccccc7[O]2[Zn]275([N](c5c6cccc5)=C(C)c5cccc(C(C)=[N]7c6ccccc%106)[n]25)[O]=C(C)O8)[n]%111)[O]=C(C)O3)[O]=C(C)O9)[O]=C(C)O4.CO.CO |
| Title of publication | Uncorrelated Dynamical Processes in Tetranuclear Carboxylate Clusters Studied by Variable-Temperature 1H NMR Spectroscopy. |
| Authors of publication | Femke F. B. J. Janssen; Laurens C. J. M. Peters; Paul P. J. Schlebos; Jan M. M. Smits; René de Gelder; Alan E. Rowan |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 13004 - 13013 |
| a | 11.3022 ± 0.0016 Å |
| b | 22.274 ± 0.004 Å |
| c | 21.923 ± 0.003 Å |
| α | 90° |
| β | 103.818 ± 0.01° |
| γ | 90° |
| Cell volume | 5359.3 ± 1.4 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0536 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for all reflections | 0.1005 |
| Weighted residual factors for significantly intense reflections | 0.0951 |
| Weighted residual factors for all reflections included in the refinement | 0.1005 |
| Goodness-of-fit parameter for all reflections | 1.133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.133 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179470 (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 4/33/67. |
4336704.cif |
| 102721 | 2014-02-22 | cif/ Adding structures of 4336704 via cif-deposit CGI script. |
4336704.cif |
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Users of the data should acknowledge the original authors of the
structural data.