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Information card for entry 4500160
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| Coordinates | 4500160.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | beta resoryclate pyridinium salt |
|---|---|
| Chemical name | 2,4-dihydroxybenzoate pyridinium salt |
| Formula | C12 H11 N O4 |
| Calculated formula | C12 H11 N O4 |
| SMILES | [O-]C(=O)c1c(O)cc(O)cc1.[nH+]1ccccc1 |
| Title of publication | Solid-State Forms of β-Resorcylic Acid: How Exhaustive Should a Polymorph Screen Be? |
| Authors of publication | Braun, Doris E.; Karamertzanis, Panagiotis G.; Arlin, Jean-Baptiste; Florence, Alastair J.; Kahlenberg, Volker; Tocher, Derek A.; Griesser, Ulrich J.; Price, Sarah L. |
| Journal of publication | Crystal growth & design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 1 |
| Pages of publication | 210 - 220 |
| a | 11.7363 ± 0.0004 Å |
| b | 8.5691 ± 0.0002 Å |
| c | 11.831 ± 0.0004 Å |
| α | 90° |
| β | 115.973 ± 0.005° |
| γ | 90° |
| Cell volume | 1069.67 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0436 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0839 |
| Weighted residual factors for all reflections included in the refinement | 0.0874 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179532 (current) | 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 4/50/01. |
4500160.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500160.cif |
| 34378 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500160 via cif-deposit CGI script. |
4500160.cif |
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Users of the data should acknowledge the original authors of the
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