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Information card for entry 2300271
Preview
| Coordinates | 2300271.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,4-benzenedimethanol |
|---|---|
| Formula | C8 H10 O2 |
| Calculated formula | C8 H10 O2 |
| SMILES | OCc1ccc(cc1)CO |
| Title of publication | <i>PSSP</i>, a computer program for the crystal structure solution of molecular materials from X-ray powder diffraction data |
| Authors of publication | Pagola, Silvina; Stephens, Peter W. |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2010 |
| Journal volume | 43 |
| Journal issue | 2 |
| Pages of publication | 370 - 376 |
| a | 9.8417 ± 0.0003 Å |
| b | 15.4813 ± 0.0004 Å |
| c | 4.8422 ± 0.0001 Å |
| α | 90° |
| β | 101.258 ± 0.002° |
| γ | 90° |
| Cell volume | 723.57 ± 0.03 Å3 |
| Cell temperature | 298 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| RFsqd | 0.09823 |
| Residual factor R(I) for significantly intense reflections | 0.0815 |
| Goodness-of-fit parameter for all reflections | 1.56 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.1499 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176809 (current) | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2300271.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2300271.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2300271.cif |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2300271.cif |
| 1146 | 2010-05-03 | cif/2/ Adding CIFs from the recent Acta Cryst. B, C and J. Appl. Cryst. deposition. |
2300271.cif |
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Users of the data should acknowledge the original authors of the
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