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Information card for entry 7216419
Preview
| Coordinates | 7216419.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C96 H102 F6 N16 O30 Si |
|---|---|
| Calculated formula | C96 H102 F6 N16 O30 Si |
| SMILES | C(COc1ccc(cc1)NC(=O)c1ccc(N(=O)=O)cc1)[NH+](CCOc1ccc(NC(=O)c2ccc(N(=O)=O)cc2)cc1)CCOc1ccc(NC(=O)c2ccc(N(=O)=O)cc2)cc1.F[Si](F)(F)(F)([F-])[F-].N(C)(C)C=O.O.O.C(COc1ccc(cc1)NC(=O)c1ccc(N(=O)=O)cc1)[NH+](CCOc1ccc(NC(=O)c2ccc(N(=O)=O)cc2)cc1)CCOc1ccc(NC(=O)c2ccc(N(=O)=O)cc2)cc1.N(C)(C)C=O.O.O |
| Title of publication | Dual modes of binding on the hexafluorosilicate anion by a C3v symmetric flexible tripodal amide ligand in solid state |
| Authors of publication | Basu, Arghya; Chutia, Romen; Das, Gopal |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 22 |
| Pages of publication | 4886 |
| a | 13.1197 ± 0.0005 Å |
| b | 13.1321 ± 0.0006 Å |
| c | 15.7929 ± 0.0006 Å |
| α | 108.655 ± 0.002° |
| β | 105.033 ± 0.002° |
| γ | 92.632 ± 0.002° |
| Cell volume | 2464.94 ± 0.18 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1322 |
| Residual factor for significantly intense reflections | 0.0608 |
| Weighted residual factors for significantly intense reflections | 0.1524 |
| Weighted residual factors for all reflections included in the refinement | 0.1831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.83 |
| 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. |
7216419.cif |
| 180495 | 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 7/21/64. |
7216419.cif |
| 116042 | 2014-06-06 | cif/ Adding structures of 7216418, 7216419 via cif-deposit CGI script. |
7216419.cif |
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