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Information card for entry 7020845
Preview
| Coordinates | 7020845.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H19 B Br F2 N3 S2 |
|---|---|
| Calculated formula | C22 H19 B Br F2 N3 S2 |
| SMILES | [B]1(F)(F)[n]2c(cc(c2=C(c2n1c(cc2C)C)c1c(sc(Br)c1)Sc1ncccc1)C)C |
| Title of publication | A novel, selective, and extremely responsive thienyl-based dual fluorogenic probe for tandem superoxide and Hg2+ chemosensing |
| Authors of publication | Singh, Atul P.; Murale, Dhiraj P.; Ha, Yonghwang; Liew, Hyunjeong; Lee, Kang Mun; Segev, Aviv; Suh, Yoo-Hun; Churchill, David G. |
| Journal of publication | Dalton Transactions |
| Year of publication | 2013 |
| Journal volume | 42 |
| Journal issue | 10 |
| Pages of publication | 3285 |
| a | 7.541 ± 0.0014 Å |
| b | 11.291 ± 0.002 Å |
| c | 27.486 ± 0.005 Å |
| α | 90° |
| β | 95.942 ± 0.008° |
| γ | 90° |
| Cell volume | 2327.7 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.2729 |
| Residual factor for significantly intense reflections | 0.0671 |
| Weighted residual factors for significantly intense reflections | 0.1157 |
| Weighted residual factors for all reflections included in the refinement | 0.1691 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7020845.cif |
| 179913 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/08. |
7020845.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7020845.cif |
| 73683 | 2013-02-21 | cif/ Adding structures of 7020845 via cif-deposit CGI script. |
7020845.cif |
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Users of the data should acknowledge the original authors of the
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