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Information card for entry 1504370
Preview
| Coordinates | 1504370.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | tetraacetylethane |
|---|---|
| Chemical name | 3,4-diacetyl-2,5-hexanedione |
| Formula | C5 H7 O2 |
| Calculated formula | C5 H7 O2 |
| Title of publication | Variable temperature neutron diffraction and X-ray charge density studies of tetraacetylethane. |
| Authors of publication | Piccoli, Paula M. B.; Koetzle, Thomas F.; Schultz, Arthur J.; Zhurova, Elizabeth A.; Stare, Jernej; Pinkerton, A. Alan; Eckert, Juergen; Hadzi, Dusan |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2008 |
| Journal volume | 112 |
| Journal issue | 29 |
| Pages of publication | 6667 - 6677 |
| a | 9.064 ± 0.002 Å |
| b | 9.227 ± 0.002 Å |
| c | 11.456 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 958.1 ± 0.3 Å3 |
| Cell temperature | 20 ± 1 K |
| Ambient diffraction temperature | 20 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Method of determination | powder diffraction |
| Diffraction radiation probe | neutron |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504370.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504370.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. |
1504370.cif |
| 41994 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504370 via cif-deposit CGI script. |
1504370.cif |
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Users of the data should acknowledge the original authors of the
structural data.