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Information card for entry 4101779
Preview
| Coordinates | 4101779.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H25 Cl2 N5 O10 Zn |
|---|---|
| Calculated formula | C22 H25 Cl2 N5 O10 Zn |
| SMILES | [Zn]123([O]=C(Nc4ccccc4)C[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O |
| Title of publication | Zn2±Triggered Amide Tautomerization Produces a Highly Zn2±Selective, Cell-Permeable, and Ratiometric Fluorescent Sensor |
| Authors of publication | Zhaochao Xu; Kyung-Hwa Baek; Ha Na Kim; Jingnan Cui; Xuhong Qian; David R. Spring; Injae Shin; Juyoung Yoon |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 601 - 610 |
| a | 21.3422 ± 0.0003 Å |
| b | 13.3525 ± 0.0002 Å |
| c | 19.5085 ± 0.0003 Å |
| α | 90° |
| β | 102.279 ± 0.001° |
| γ | 90° |
| Cell volume | 5432.19 ± 0.14 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0621 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1009 |
| Weighted residual factors for all reflections included in the refinement | 0.112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4101779.cif |
| 178763 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/17. |
4101779.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4101779.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101779.cif |
| 24597 | 2011-09-06 | ../uploads/cif-deposit/cod/cif Adding structures of 4101779 via cif-deposit CGI script. |
4101779.cif |
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