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Information card for entry 7220204
Preview
| Coordinates | 7220204.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H32 Cd N6 O6 |
|---|---|
| Calculated formula | C40 H32 Cd N6 O6 |
| SMILES | c12c(n3c(c4ccccc4N[C@H]3c3occc3)[n]1[Cd]13([n]4c5ccccc5n5c4c4ccccc4N[C@H]5c4occc4)(OC(=[O]1)C)OC(=[O]3)C)cccc2.c12c(n3c(c4ccccc4N[C@@H]3c3occc3)[n]1[Cd]13([n]4c5ccccc5n5c4c4ccccc4N[C@@H]5c4occc4)(OC(=[O]1)C)OC(=[O]3)C)cccc2 |
| Title of publication | Binding sites-driving sensing properties of a quinazoline derivative with metal cations |
| Authors of publication | Liu, Yang; Wang, Dan; Zheng, Xiangjun; Jin, Lin-Pei |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 18.697 ± 0.003 Å |
| b | 10.549 ± 0.0018 Å |
| c | 18.017 ± 0.003 Å |
| α | 90° |
| β | 110.149 ± 0.003° |
| γ | 90° |
| Cell volume | 3336.1 ± 1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0512 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1234 |
| Weighted residual factors for all reflections included in the refinement | 0.1272 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7220204.cif |
| 212110 | 2018-11-22 | cif/7 Fixing some Z values and formulae |
7220204.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7220204.cif |
| 135762 | 2015-05-08 | cif/ Adding structures of 7220204, 7220205 via cif-deposit CGI script. |
7220204.cif |
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