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Information card for entry 7111505
Preview
| Coordinates | 7111505.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Compound 3 |
|---|---|
| Formula | C240 H336 Cd2 N24 |
| Calculated formula | C240 H336 Cd2 N24 |
| SMILES | c12c3c(CCCCCC)ccc(c3c3n1[Cd]14567(n8c(=Nc9c%10c(ccc(c%10c(=N2)[n]19)CCCCCC)CCCCCC)c1c(c8=Nc2c8c(c(=N3)[n]52)c(ccc8CCCCCC)CCCCCC)c(ccc1CCCCCC)CCCCCC)[n]12c3c5c(c(ccc5CCCCCC)CCCCCC)c2=Nc2c5c(ccc(c5c5[n]72[Cd]27891(n1c%10=Nc%11c%12c(c(=Nc%13c%14c(c(N=c%15c%16c(c(N=c1c1c%10c(ccc1CCCCCC)CCCCCC)[n]2%15)c(ccc%16CCCCCC)CCCCCC)n7%13)c(ccc%14CCCCCC)CCCCCC)[n]9%11)c(ccc%12CCCCCC)CCCCCC)[n]16c(=Nc2[n]48c(=N5)c4c2c(ccc4CCCCCC)CCCCCC)c2c(c(ccc2CCCCCC)CCCCCC)c1=N3)CCCCCC)CCCCCC)CCCCCC |
| Title of publication | First example of a di-cadmium tris-phthalocyanine triple-decker sandwich complex |
| Authors of publication | Chambrier, Isabelle; Hughes, David L.; Swarts, Jannie C.; Isare, Benjamin; Cook, Michael J. |
| Journal of publication | Chemical Communications |
| Year of publication | 2006 |
| Journal issue | 33 |
| Pages of publication | 3504 - 3506 |
| a | 13.081 ± 0.003 Å |
| b | 20.24 ± 0.004 Å |
| c | 22.548 ± 0.005 Å |
| α | 108.83 ± 0.03° |
| β | 105.91 ± 0.03° |
| γ | 101.51 ± 0.03° |
| Cell volume | 5155 ± 3 Å3 |
| Cell temperature | 140 ± 1 K |
| Ambient diffraction temperature | 140 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0991 |
| Residual factor for significantly intense reflections | 0.0525 |
| Weighted residual factors for significantly intense reflections | 0.1105 |
| Weighted residual factors for all reflections included in the refinement | 0.1201 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.903 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mo-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180229 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/15. |
7111505.cif |
| 96551 | 2014-01-29 | cif/ Adding structures of 7111505 via cif-deposit CGI script. |
7111505.cif |
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Users of the data should acknowledge the original authors of the
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