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Information card for entry 4001642
Preview
| Coordinates | 4001642.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Copper Hexadecafluorophthalocyanine |
|---|---|
| Chemical name | (29F,31F-phthalocyaninato(2-)-N29,N30,N31,N32)copper |
| Formula | C32 Cu F16 N8 |
| Calculated formula | C32 Cu F16 N8 |
| SMILES | [Cu]123[n]4c5=Nc6n1c(c1c6c(F)c(F)c(F)c1F)N=c1c6c(F)c(F)c(F)c(F)c6c([n]21)N=c1n3c(c2c1c(F)c(F)c(F)c2F)=Nc4c1c(F)c(F)c(F)c(F)c51 |
| Title of publication | Resolving the Nanoscale Morphology and Crystallographic Structure of Molecular Thin Films: F16CuPc on Graphene Oxide |
| Authors of publication | Pandey, Priyanka A.; Rochford, Luke A.; Keeble, Dean S.; Rourke, Jonathan P.; Jones, Tim S.; Beanland, Richard; Wilson, Neil R. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2012 |
| Journal volume | 24 |
| Journal issue | 7 |
| Pages of publication | 1365 |
| a | 4.86 ± 0.03 Å |
| b | 10.22 ± 0.04 Å |
| c | 14.8 ± 0.08 Å |
| α | 74.14 ± 0.15° |
| β | 87.14 ± 0.11° |
| γ | 80.75 ± 0.15° |
| Cell volume | 698 ± 6 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 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 | 0.1999 |
| Residual factor for significantly intense reflections | 0.1238 |
| Weighted residual factors for significantly intense reflections | 0.2882 |
| Weighted residual factors for all reflections included in the refinement | 0.367 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.6889 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4001642.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4001642.cif |
| 57516 | 2012-05-18 | cif/ Adding structures of 4001642 via cif-deposit CGI script. |
4001642.cif |
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Users of the data should acknowledge the original authors of the
structural data.