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Information card for entry 5000148
Preview
| Coordinates | 5000148.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C3 H6 N6 O6 |
|---|---|
| Calculated formula | C3 H6 N6 O6 |
| Title of publication | The crystal structure of cyclotrimethylenetrinitramine |
| Authors of publication | Choi, C. S.; Prince, E. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1972 |
| Journal volume | 28 |
| Journal issue | 9 |
| Pages of publication | 2857 - 2862 |
| a | 13.182 ± 0.002 Å |
| b | 11.574 ± 0.002 Å |
| c | 10.709 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1633.86 Å3 |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301844 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 5/ Each referenced PubChem compound corresponds to the full crystal structure. |
5000148.cif |
| 175351 | 2016-02-01 | cif/5/00/01/ (antanas@echidna.ibt.lt) Updating bibliography for entries 5000102, 5000104, 5000131, 5000140, 5000142, 5000148, 5000150, 5000151, 5000152, 5000153, 5000154. |
5000148.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
5000148.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
5000148.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. |
5000148.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/' |
5000148.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
5000148.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. |
5000148.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) |
5000148.cif |
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Users of the data should acknowledge the original authors of the
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