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Information card for entry 1516805
Preview
| Coordinates | 1516805.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | DL-homocysteine |
|---|---|
| Formula | C4 H9 N O2 S |
| Calculated formula | C4 H9 N O2 S |
| SMILES | SCCC([NH3+])C(=O)[O-] |
| Title of publication | Contribution of Weak S-H···O Hydrogen Bonds to the Side Chain Motions in d,l-Homocysteine on Cooling. |
| Authors of publication | Minkov, Vasily S.; Boldyreva, Elena V. |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2014 |
| Journal volume | 118 |
| Journal issue | 29 |
| Pages of publication | 8513 - 8523 |
| a | 5.1788 ± 0.0005 Å |
| b | 5.499 ± 0.0005 Å |
| c | 11.3501 ± 0.0011 Å |
| α | 102.992 ± 0.008° |
| β | 91.237 ± 0.008° |
| γ | 107.058 ± 0.008° |
| Cell volume | 299.77 ± 0.05 Å3 |
| Cell temperature | 195 ± 2 K |
| Ambient diffraction temperature | 195 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0407 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0915 |
| Weighted residual factors for all reflections included in the refinement | 0.0942 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1516805.cif |
| 121325 | 2014-08-05 | cif/ Updating files of 1516800, 1516801, 1516802, 1516803, 1516804, 1516805, 1516806, 1516807, 1516808, 1516809, 1516810 Original log message: Adding full bibliography for 1516800--1516810.cif. |
1516805.cif |
| 118958 | 2014-07-04 | cif/ Adding structures of 1516800, 1516801, 1516802, 1516803, 1516804, 1516805, 1516806, 1516807, 1516808, 1516809, 1516810 via cif-deposit CGI script. |
1516805.cif |
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Users of the data should acknowledge the original authors of the
structural data.