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Information card for entry 4501672
Preview
| Coordinates | 4501672.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | diethylcarbamazine citrate |
|---|---|
| Formula | C16 H29 N3 O8 |
| Calculated formula | C16 H29 N3 O8 |
| SMILES | OC(=O)CC(O)(CC(=O)[O-])C(=O)O.O=C(N(CC)CC)N1CC[NH+](CC1)C |
| Title of publication | Triple Structural Transition below Room Temperature in the Antifilarial Drug Diethylcarbamazine Citrate |
| Authors of publication | da Silva, Cecilia C. P.; Martins, Felipe T.; Honorato, Sara B.; Boechat, Núbia; Ayala, Alejandro P.; Ellena, Javier |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 7 |
| Pages of publication | 3094 |
| a | 13.656 ± 0.005 Å |
| b | 10.259 ± 0.005 Å |
| c | 13.902 ± 0.006 Å |
| α | 90.14 ± 0.003° |
| β | 95.389 ± 0.003° |
| γ | 92.677 ± 0.003° |
| Cell volume | 1936.9 ± 1.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0908 |
| Residual factor for significantly intense reflections | 0.0617 |
| Weighted residual factors for significantly intense reflections | 0.1514 |
| Weighted residual factors for all reflections included in the refinement | 0.1693 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179547 (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 4/50/16. |
4501672.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501672.cif |
| 36019 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4501669, 4501670, 4501671, 4501672 via cif-deposit CGI script. |
4501672.cif |
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Users of the data should acknowledge the original authors of the
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