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Information card for entry 4500096
Preview
| Coordinates | 4500096.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | (isonicotinamide).(diclofenac) |
|---|---|
| Formula | C20 H17 Cl2 N3 O3 |
| Calculated formula | C20 H17 Cl2 N3 O3 |
| SMILES | c1(ccncc1)C(=O)N.c1(c(cccc1)Nc1c(cccc1Cl)Cl)CC(=O)O |
| Title of publication | Pharmaceutical Co-crystals with Isonicotinamide—Vitamin B3, Clofibric Acid, and Diclofenac—and Two Isonicotinamide Hydrates |
| Authors of publication | Báthori, Nikoletta B.; Lemmerer, Andreas; Venter, Gerhard A.; Bourne, Susan A.; Caira, Mino R. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 1 |
| Pages of publication | 75 |
| a | 7.4641 ± 0.0003 Å |
| b | 8.8223 ± 0.0002 Å |
| c | 14.8006 ± 0.0006 Å |
| α | 89.144 ± 0.002° |
| β | 87.628 ± 0.002° |
| γ | 82.788 ± 0.002° |
| Cell volume | 966.04 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0548 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.12 |
| Weighted residual factors for all reflections included in the refinement | 0.1281 |
| 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 | 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. |
4500096.cif |
| 179531 | 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 4/50/00. |
4500096.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500096.cif |
| 34341 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500094, 4500095, 4500096, 4500097, 4500098 via cif-deposit CGI script. |
4500096.cif |
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