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Information card for entry 1519565
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| Coordinates | 1519565.cif |
|---|
| Formula | C60 H66 F18 N30 O34 Pb4 S6 |
|---|---|
| Calculated formula | C60 H66 F18 N30 O34 Pb4 S6 |
| SMILES | [Pb]123([n]4ccccc4C4=N[N]5[Pb]67([n]8c(C=5N)cc5C(N)=[N]9[Pb]%10([n]5c8)([O]5[Pb]8([n]%11c(C5=N9)cccc%11)[n]5c(C(=N[NH+]=C(c9cc(C(=NNC(c%11cccc[n]6%11)=[O]7)N)ncn9)N)O8)cccc5)[n]5c(C(NN=C(c6cc(C(=[NH+]N=C(c7cccc[n]27)O3)N)ncn6)N)=[O]%10)cccc5)[O]14)OS(=O)(C(F)(F)F)=O.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.O.O.O.O.O.O.O.O.O |
| Title of publication | C60H66F18N30O34Pb4S6 |
| Authors of publication | Matthews, Craig J.; Davis, Lisa; Horton, Peter N.; Hursthouse, Michael B. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 2003 |
| Pages of publication | 971 |
| a | 12.7864 ± 0.0005 Å |
| b | 17.1825 ± 0.0007 Å |
| c | 22.7443 ± 0.0008 Å |
| α | 99.355 ± 0.002° |
| β | 99.419 ± 0.003° |
| γ | 99.681 ± 0.004° |
| Cell volume | 4765.7 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0358 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for significantly intense reflections | 0.0783 |
| Weighted residual factors for all reflections included in the refinement | 0.0802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 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. |
1519565.cif |
| 136171 | 2015-05-13 | cif/ Adding structures of 1519565 via cif-deposit CGI script. |
1519565.cif |
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Users of the data should acknowledge the original authors of the
structural data.