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Information card for entry 7110465
Preview
| Coordinates | 7110465.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Acetone-d6 |
|---|---|
| Formula | C3 D6 O |
| Calculated formula | C3 D6 O |
| SMILES | O=C(C([2H])([2H])[2H])C([2H])([2H])[2H] |
| Title of publication | The influence of pressure and temperature on the crystal structure of acetone |
| Authors of publication | Allan, David R.; Clark, Stewart J.; Ibberson, Richard M.; Parsons, Simon; Pulham, Colin R.; Sawyer, Lindsay |
| Journal of publication | Chemical Communications |
| Year of publication | 1999 |
| Journal issue | 8 |
| Pages of publication | 751 |
| a | 9.1669 ± 0.0001 Å |
| b | 7.5323 ± 0.0001 Å |
| c | 21.2486 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1467.17 ± 0.03 Å3 |
| Cell temperature | 5 K |
| Ambient diffraction temperature | 5 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Diffraction radiation probe | neutron |
| Diffraction radiation type | Neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 297501 (current) | 2025-01-28 | Changed the '_atom_type_symbol' data item value 'H' to 'D' in entry 7110465 to match the previously added '_atom_site_type_symbol' data values. |
7110465.cif |
| 269434 | 2021-10-01 | cif/7/11/04/ Marking all H atoms as D in 7110465 as per the original publication. |
7110465.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7110465.cif |
| 106285 | 2014-03-15 | cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ | codid2file \ | xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually. |
7110465.cif |
| 95221 | 2014-01-28 | cif/ Adding structures of 7110462, 7110463, 7110464, 7110465, 7110466 via cif-deposit CGI script. |
7110465.cif |
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Users of the data should acknowledge the original authors of the
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