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Information card for entry 7216221
Preview
| Coordinates | 7216221.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H22 Fe K N4 O14 |
|---|---|
| Calculated formula | C22 H22 Fe K N4 O14 |
| SMILES | c12ccccc1[nH]c(C)[nH+]2.[K+].O.[Fe]123(OC(=O)C(=O)O1)(OC(=O)C(=O)O2)OC(=O)C(=O)O3.Cc1[nH]c2c(cccc2)[nH+]1.O |
| Title of publication | Design and syntheses of hybrid supramolecular architectures: based on [Fe(C2O4)3]3− metallotectons and diverse organic cations |
| Authors of publication | Wang, Lei; Wang, Wenqiang; Guo, Dong; Zhang, Ao; Song, Yaoguang; Zhang, Yiheng; Huang, Keke |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 24 |
| Pages of publication | 5437 |
| a | 13.4174 ± 0.0006 Å |
| b | 18.1772 ± 0.0007 Å |
| c | 22.334 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5447.1 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 68 |
| Hermann-Mauguin space group symbol | C c c a :2 |
| Hall space group symbol | -C 2a 2ac |
| Residual factor for all reflections | 0.085 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.09 |
| Weighted residual factors for all reflections included in the refinement | 0.1041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7216221.cif |
| 180493 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/62. |
7216221.cif |
| 114947 | 2014-05-31 | cif/ Adding structures of 7216220, 7216221, 7216222, 7216223, 7216224, 7216225, 7216226, 7216227 via cif-deposit CGI script. |
7216221.cif |
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Users of the data should acknowledge the original authors of the
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