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Information card for entry 1519870
Preview
| Coordinates | 1519870.cif |
|---|---|
| External links | PubChem |
| Formula | C12 H8 Cl8 F16 N6 O4 P6 |
|---|---|
| Calculated formula | C12 H8 Cl8 F16 N6 O4 P6 |
| SMILES | ClP1(Cl)=N[P@@]2(Cl)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO[P@]3(Cl)=NP(Cl)(Cl)=N[P@](Cl)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO[P@@](Cl)(=N1)N=2)=N3 |
| Title of publication | C24H16Cl16F32N12O8P12 |
| Authors of publication | Davies, David B.; Besli, S.; Kilic, A.; Coles, Simon J.; Hursthouse, Michael B. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 2007 |
| Pages of publication | 266 |
| a | 20.9041 ± 0.0007 Å |
| b | 14.5008 ± 0.0005 Å |
| c | 5.9078 ± 0.0002 Å |
| α | 90° |
| β | 102.021 ± 0.002° |
| γ | 90° |
| Cell volume | 1751.54 ± 0.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.087 |
| Residual factor for significantly intense reflections | 0.084 |
| Weighted residual factors for significantly intense reflections | 0.2468 |
| Weighted residual factors for all reflections included in the refinement | 0.2484 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.156 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1519870.cif |
| 215051 | 2019-05-13 | cif/1 Fixing Z values and formulae |
1519870.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. |
1519870.cif |
| 137203 | 2015-05-22 | cif/ Adding structures of 1519870 via cif-deposit CGI script. |
1519870.cif |
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Users of the data should acknowledge the original authors of the
structural data.