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Information card for entry 4505818
Preview
| Coordinates | 4505818.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | diketopiperazine + 2,5-dichloroterephthalic acid |
|---|---|
| Formula | C12 H10 Cl2 N2 O6 |
| Calculated formula | C12 H10 Cl2 N2 O6 |
| SMILES | C1(=O)NCC(=O)NC1.c1(c(Cl)cc(c(c1)Cl)C(=O)O)C(=O)O |
| Title of publication | Engineering Crystalline Architecture with Supramolecular Tapes: Studies on Secondary Donor−Acceptor Interactions in Cocrystals of the Cyclic Dipeptide of Glycine |
| Authors of publication | Luo, Tzy-Jiun M.; Palmore, G. Tayhas R. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2002 |
| Journal volume | 2 |
| Journal issue | 5 |
| Pages of publication | 337 |
| a | 6.6393 ± 0.0012 Å |
| b | 6.9913 ± 0.0013 Å |
| c | 7.0627 ± 0.0014 Å |
| α | 100.371 ± 0.004° |
| β | 97.433 ± 0.004° |
| γ | 92.838 ± 0.004° |
| Cell volume | 318.87 ± 0.1 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0577 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.1004 |
| Weighted residual factors for all reflections included in the refinement | 0.1067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505818.cif |
| 179594 | 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 4/50/58. |
4505818.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4505818.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505818.cif |
| 53939 | 2012-04-20 | cif/ Adding structures of 4505818 via cif-deposit CGI script. |
4505818.cif |
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Users of the data should acknowledge the original authors of the
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