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Information card for entry 4339837
Preview
| Coordinates | 4339837.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H67 Cl3 N4 O18 |
|---|---|
| Calculated formula | C50 H67 Cl3 N4 O18 |
| SMILES | [NH+]1(CCOCC[NH2+]CCOCCOCC1)Cc1c2ccccc2cc2ccccc12.[NH+]1(CCOCCNCCOCCOCC1)Cc1c2ccccc2cc2ccccc12.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | New fluorescent chemosensors for heavy metal ions based on functionalized pendant arm derivatives of 7-anthracenylmethyl-1,4,10-trioxa-7,13-diazacyclopentadecane. |
| Authors of publication | Aragoni, M. Carla; Arca, Massimiliano; Bencini, Andrea; Blake, Alexander J.; Caltagirone, Claudia; Danesi, Andrea; Devillanova, Francesco A.; Garau, Alessandra; Gelbrich, Thomas; Isaia, Francesco; Lippolis, Vito; Hursthouse, Michael B.; Valtancoli, Barbara; Wilson, Claire |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 19 |
| Pages of publication | 8088 - 8097 |
| a | 10.3932 ± 0.001 Å |
| b | 11.8701 ± 0.0011 Å |
| c | 12.1822 ± 0.0012 Å |
| α | 99.017 ± 0.002° |
| β | 98.096 ± 0.001° |
| γ | 113.352 ± 0.001° |
| Cell volume | 1328.2 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0724 |
| Residual factor for significantly intense reflections | 0.0565 |
| Weighted residual factors for significantly intense reflections | 0.1251 |
| Weighted residual factors for all reflections included in the refinement | 0.1321 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.956 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179501 (current) | 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 4/33/98. |
4339837.cif |
| 117568 | 2014-06-15 | cif/ Adding structures of 4339836, 4339837, 4339838 via cif-deposit CGI script. |
4339837.cif |
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Users of the data should acknowledge the original authors of the
structural data.