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Information card for entry 2018453
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| Coordinates | 2018453.cif |
|---|---|
| Structure factors | 2018453.hkl |
| Original IUCr paper | HTML |
| Common name | 2,2',4,4'-tetrahydroxybenzophenone dihydrate |
|---|---|
| Chemical name | bis(2,4-dihydroxyphenyl)methanone dihydrate |
| Formula | C13 H14 O7 |
| Calculated formula | C13 H14 O7 |
| SMILES | Oc1ccc(c(c1)O)C(=O)c1ccc(cc1O)O.O.O |
| Title of publication | Pseudopolymorphism in hydroxybenzophenones: the dihydrate of 2,2',4,4'-tetrahydroxybenzophenone |
| Authors of publication | Landre, I. M. R.; Martins, F. T.; Ellena, J. A.; Dos Santos, M. H.; Doriguetto, A. C. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o156 - o159 |
| a | 15.1394 ± 0.0004 Å |
| b | 7.7629 ± 0.0003 Å |
| c | 11.069 ± 0.0004 Å |
| α | 90° |
| β | 100.628 ± 0.002° |
| γ | 90° |
| Cell volume | 1278.58 ± 0.08 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0541 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for all reflections included in the refinement | 0.126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180853 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/84. |
2018453.cif 2018453.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018453.cif 2018453.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018453.cif 2018453.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018453.cif 2018453.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018453.cif 2018453.hkl |
| 55421 | 2012-05-05 | cif/ Adding structures of 2018453 via cif-deposit CGI script. |
2018453.cif |
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Users of the data should acknowledge the original authors of the
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