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Information card for entry 1514290
Preview
| Coordinates | 1514290.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (4,8,14,18,23,27-hexa-azonia-1,11-diaza-6(9,10)-anthracena-16,25(1,4)-dibenzena bicyclo[9.9.9]nonacosaphane pertechnetate clathrate) penta(triflate) heptahydrate |
|---|---|
| Formula | C49 H78 F15 N8 O26 S5 Tc |
| Calculated formula | C49 H78 F15 N8 O26 S5 Tc |
| SMILES | [Tc](=O)(=O)(=O)[O-].C1C[NH2+]Cc2ccc(cc2)C[NH2+]CCN2CC[NH2+]Cc3ccc(C[NH2+]CCN1CC[NH2+]Cc1c4ccccc4c(c4ccccc14)C[NH2+]CC2)cc3.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].O.O.O.O.O.O.O |
| Title of publication | Fluorescent sensing of 99Tc pertechnetate in water |
| Authors of publication | Amendola, Valeria; Bergamaschi, Greta; Boiocchi, Massimo; Alberto, Roger; Braband, Henrik |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 5 |
| Pages of publication | 1820 |
| a | 13.0099 ± 0.0002 Å |
| b | 17.557 ± 0.0004 Å |
| c | 32.9333 ± 0.0004 Å |
| α | 90° |
| β | 89.226 ± 0.001° |
| γ | 90° |
| Cell volume | 7521.8 ± 0.2 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.124 |
| Residual factor for significantly intense reflections | 0.1125 |
| Weighted residual factors for significantly intense reflections | 0.3608 |
| Weighted residual factors for all reflections included in the refinement | 0.38 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.717 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189099 (current) | 2016-12-13 | cif/1 (antanas@echidna.ibt.lt) Marking attached hydrogen atoms. |
1514290.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1514290.cif |
| 109264 | 2014-04-10 | cif/ Adding structures of 1514289, 1514290 via cif-deposit CGI script. |
1514290.cif |
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Users of the data should acknowledge the original authors of the
structural data.