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Information card for entry 4336703
Preview
| Coordinates | 4336703.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H44 Cl2 N6 O12 Zn4 |
|---|---|
| Calculated formula | C50 H44 Cl2 N6 O12 Zn4 |
| SMILES | c1c(Cl)cc2C(C)=[N]3c4ccccc4[O]45[Zn]678([O]9%10c%11ccccc%11[N]%11=C(C)c1[n]2[Zn]349%11([O]12c3ccccc3[N]3=C(C)c4cc(cc9C(C)=[N]%11c%12ccccc%12[O]%126[Zn]6%101([O]=C(O[Zn]523%11%12[n]49)C)OC(=[O]6)C)Cl)[O]=C(O7)C)OC(=[O]8)C |
| 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 | 11.3059 ± 0.0017 Å |
| b | 18.656 ± 0.002 Å |
| c | 23.199 ± 0.003 Å |
| α | 90 ± 0.009° |
| β | 90 ± 0.011° |
| γ | 90 ± 0.011° |
| Cell volume | 4893.2 ± 1.1 Å3 |
| Cell temperature | 208 ± 2 K |
| Ambient diffraction temperature | 208 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0939 |
| Residual factor for significantly intense reflections | 0.0872 |
| Weighted residual factors for all reflections | 0.1948 |
| Weighted residual factors for significantly intense reflections | 0.1912 |
| Weighted residual factors for all reflections included in the refinement | 0.1948 |
| Goodness-of-fit parameter for all reflections | 1.157 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.157 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4336703.cif |
| 179470 | 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. |
4336703.cif |
| 102720 | 2014-02-22 | cif/ Adding structures of 4336703 via cif-deposit CGI script. |
4336703.cif |
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