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Information card for entry 4500159
Preview
| Coordinates | 4500159.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | beta resoryclic acid hemihydrate |
|---|---|
| Chemical name | 2,4-hidyroxybenzoic acid hemihydrate |
| Formula | C14 H14 O9 |
| Calculated formula | C14 H14 O9 |
| SMILES | Oc1cc(O)c(cc1)C(=O)O.c1(ccc(O)cc1O)C(=O)O.O |
| 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 | 7.027 ± 0.0004 Å |
| b | 9.5449 ± 0.0004 Å |
| c | 11.1763 ± 0.0005 Å |
| α | 96.684 ± 0.004° |
| β | 104.319 ± 0.005° |
| γ | 98.903 ± 0.004° |
| Cell volume | 708.15 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0527 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0941 |
| Weighted residual factors for all reflections included in the refinement | 0.0996 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.966 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4500159.cif |
| 179532 | 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. |
4500159.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500159.cif |
| 34377 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500159 via cif-deposit CGI script. |
4500159.cif |
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