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Information card for entry 4504244
Preview
| Coordinates | 4504244.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H20 N2 O6 |
|---|---|
| Calculated formula | C19 H20 N2 O6 |
| SMILES | [nH]1nc(cc1C)C.c1(c(O)cccc1)C(=O)O.O=C(c1c(O)cccc1)O |
| Title of publication | Cocrystals of 3,5-Dimethyl-1H-pyrazole and Salicylic Acid: Controlled Formation of Trimers via O−H···N Hydrogen Bonds† |
| Authors of publication | López, Concepción; Claramunt, Rosa M.; García, María Ángeles; Pinilla, Elena; Torres, M. Rosario; Alkorta, Ibon; Elguero, José |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 6 |
| Pages of publication | 1176 |
| a | 9.3753 ± 0.0011 Å |
| b | 19.717 ± 0.003 Å |
| c | 9.866 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1823.8 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.1572 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.0679 |
| Weighted residual factors for all reflections included in the refinement | 0.0893 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.795 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
4504244.cif |
| 179577 | 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 4/50/42. |
4504244.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504244.cif |
| 44990 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4504244, 4504245 via cif-deposit CGI script. |
4504244.cif |
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Users of the data should acknowledge the original authors of the
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