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Information card for entry 4339654
Preview
| Coordinates | 4339654.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H30 Co I4 N4 O4 |
|---|---|
| Calculated formula | C28 H30 Co I4 N4 O4 |
| SMILES | OC.[Co]1234([n]5ccccc5C[NH]1Cc1cc(I)cc(I)c1O3)[n]1ccccc1C[NH]2Cc1cc(I)cc(I)c1O4.OC |
| Title of publication | Archetypical modeling and amphiphilic behavior of cobalt(II)-containing soft-materials with asymmetric tridentate ligands. |
| Authors of publication | Shakya, Rajendra; Hindo, Sarmad Sahiel; Wu, Libo; Allard, Marco M.; Heeg, Mary Jane; Hratchian, Hrant P.; McGarvey, Bruce R.; da Rocha, Sandro R. P.; Verani, Claudio N. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 23 |
| Pages of publication | 9808 - 9818 |
| a | 12.5495 ± 0.0005 Å |
| b | 11.1716 ± 0.0004 Å |
| c | 12.3229 ± 0.0004 Å |
| α | 90° |
| β | 97.435 ± 0.001° |
| γ | 90° |
| Cell volume | 1713.12 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0233 |
| Residual factor for significantly intense reflections | 0.0203 |
| Weighted residual factors for significantly intense reflections | 0.0466 |
| Weighted residual factors for all reflections included in the refinement | 0.0479 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| 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. |
4339654.cif |
| 179499 | 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 4/33/96. |
4339654.cif |
| 117451 | 2014-06-15 | cif/ Adding structures of 4339654 via cif-deposit CGI script. |
4339654.cif |
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Users of the data should acknowledge the original authors of the
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