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Information card for entry 7100321
Preview
| Coordinates | 7100321.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Octyl |
|---|---|
| Formula | C60 H88 O4 |
| Calculated formula | C60 H88 O4 |
| Title of publication | Organic crystals absorb hydrogen gas under mild conditions |
| Authors of publication | Praveen Kumar Thallapally; Gareth O. Lloyd; Trevor B. Wirsig; Martin W. Bredenkamp; J.L.Atwood; Leonard J. Barbour |
| Journal of publication | Chemical Communications |
| Year of publication | 2005 |
| a | 11.3633 ± 0.0017 Å |
| b | 38.624 ± 0.006 Å |
| c | 12.6614 ± 0.0019 Å |
| α | 90° |
| β | 101.881 ± 0.002° |
| γ | 90° |
| Cell volume | 5438 ± 1.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301853 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
7100321.cif |
| 180105 | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/03. |
7100321.cif |
| 120677 | 2014-07-23 | cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot. |
7100321.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7100321.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. |
7100321.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
7100321.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/' |
7100321.cif |
| 14 | 2008-01-13 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7100321.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. |
7100321.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) |
7100321.cif |
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Users of the data should acknowledge the original authors of the
structural data.