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Information card for entry 4029630
Preview
| Coordinates | 4029630.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H18 Cl2 N4 S Zn |
|---|---|
| Calculated formula | C19 H18 Cl2 N4 S Zn |
| SMILES | [Zn]1(Cl)(Cl)[S]=C(Nc2ccccc2)N(Cc2ncccc2)Cc2[n]1cccc2 |
| Title of publication | Thiourea-based fluorescent chemosensors for aqueous metal ion detection and cellular imaging. |
| Authors of publication | Vonlanthen, Mireille; Connelly, Colleen M.; Deiters, Alexander; Linden, Anthony; Finney, Nathaniel S. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 13 |
| Pages of publication | 6054 - 6060 |
| a | 11.10561 ± 0.00017 Å |
| b | 12.50496 ± 0.00019 Å |
| c | 14.4266 ± 0.0002 Å |
| α | 90° |
| β | 97.9938 ± 0.0014° |
| γ | 90° |
| Cell volume | 1984.03 ± 0.05 Å3 |
| Cell temperature | 160 ± 1 K |
| Ambient diffraction temperature | 160 ± 1 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 | 0.0335 |
| Residual factor for significantly intense reflections | 0.026 |
| Weighted residual factors for significantly intense reflections | 0.0585 |
| Weighted residual factors for all reflections included in the refinement | 0.0627 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4029630.cif |
| 178475 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/96. |
4029630.cif |
| 119174 | 2014-07-05 | cif/ Updating files of 4029630 Original log message: Adding full bibliography for 4029630.cif. |
4029630.cif |
| 118015 | 2014-06-25 | cif/ Adding structures of 4029630 via cif-deposit CGI script. |
4029630.cif |
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Users of the data should acknowledge the original authors of the
structural data.