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Information card for entry 4503127
Preview
| Coordinates | 4503127.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | cyclohexene |
|---|---|
| Chemical name | perdeutero cyclohexene |
| Formula | C6 D10 |
| Calculated formula | C6 D10 |
| Title of publication | Crystal Structures and Glassy Phase Transition Behavior of Cyclohexene |
| Authors of publication | Ibberson, Richard M.; Telling, Mark T. F.; Parsons, Simon |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 2 |
| Pages of publication | 512 |
| a | 6.39679 ± 0.00005 Å |
| b | 7.49764 ± 0.00009 Å |
| c | 6.33845 ± 0.00006 Å |
| α | 109.09 ± 0.0008° |
| β | 118.363 ± 0.0006° |
| γ | 79.3203 ± 0.001° |
| Cell volume | 252.629 ± 0.005 Å3 |
| Cell temperature | 2 K |
| Number of distinct elements | 2 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| RFsqd | 0.07828 |
| Goodness-of-fit parameter for all reflections | 1 |
| 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 |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4503127.cif |
| 179562 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/31. |
4503127.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4503127.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503127.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. |
4503127.cif |
| 41369 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503127 via cif-deposit CGI script. |
4503127.cif |
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Users of the data should acknowledge the original authors of the
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