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Information card for entry 7206540
Preview
| Coordinates | 7206540.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | L-alanine-d7 |
|---|---|
| Formula | C3 D7 N O2 |
| Calculated formula | C3 D7 N O2 |
| SMILES | [N+]([C@](C(=O)[O-])(C([2H])([2H])[2H])[2H])([2H])([2H])[2H] |
| Title of publication | Alanine at 13.6 GPa and its pressure-induced amorphisation at 15 GPa |
| Authors of publication | Funnell, Nicholas P.; Marshall, William G.; Parsons, Simon |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 19 |
| Pages of publication | 5841 |
| a | 5.13617 ± 0.00071 Å |
| b | 11.1258 ± 0.0019 Å |
| c | 5.41457 ± 0.00076 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 309.41 ± 0.08 Å3 |
| Cell temperature | 340 K |
| Ambient diffraction temperature | 340 K |
| Cell measurement pressure | 13.6 ± 0.02 kPa |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Goodness-of-fit parameter for all reflections | 1.266 |
| 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 |
|---|---|---|---|
| 180396 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/65. |
7206540.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206540.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. |
7206540.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206540.cif |
| 28008 | 2011-10-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7206539, 7206540 via cif-deposit CGI script. |
7206540.cif |
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Users of the data should acknowledge the original authors of the
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