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Information card for entry 7100654
Preview
| Coordinates | 7100654.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C58 H54 N8 Ni O2 |
|---|---|
| Calculated formula | C58 H54 N8 Ni O2 |
| SMILES | [Ni]123N4C5=NC6=[N]3C(=NC3(c7c(C(=NC8=[N]1C(=NC4(OC)C(C5(C)C)(C)C)C(C8(C)C)(C)C)N23)c(ccc7c1ccccc1)c1ccccc1)OC)c1c6c(ccc1c1ccccc1)c1ccccc1 |
| Title of publication | Skeletal Modification of a Non-Planar Phthalocyanine Analogue under Very Mild Conditions |
| Authors of publication | Nagao Kobayashi; Takamitsu Fukuda; Yusuke Ogi |
| Journal of publication | Chemical Communications |
| Year of publication | 2006 |
| a | 11.817 ± 0.005 Å |
| b | 15.359 ± 0.006 Å |
| c | 15.504 ± 0.006 Å |
| α | 73.82 ± 0.02° |
| β | 75.54 ± 0.02° |
| γ | 64.453 ± 0.018° |
| Cell volume | 2410.9 ± 1.7 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301853 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
7100654.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
7100654.cif |
| 120677 | 2014-07-23 | cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot. |
7100654.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7100654.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
7100654.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
7100654.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7100654.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
7100654.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
7100654.cif |
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Users of the data should acknowledge the original authors of the
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