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Information card for entry 4503821
Preview
| Coordinates | 4503821.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 1:1 Co-crystal of 3HBA + BPEA |
|---|---|
| Chemical name | 1:1 Co-crystal of 3-hydroxybenzoic acid and BPEA |
| Formula | C19 H18 N2 O3 |
| Calculated formula | C19 H18 N2 O3 |
| SMILES | O=C(O)c1cc(O)ccc1.n1ccc(cc1)CCc1ccncc1 |
| Title of publication | Hierarchy of Supramolecular Synthons: Persistent Carboxylic Acid···Pyridine Hydrogen Bonds in Cocrystals That also Contain a Hydroxyl Moiety |
| Authors of publication | Shattock, Tanise R.; Arora, Kapildev K.; Vishweshwar, Peddy; Zaworotko, Michael J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 12 |
| Pages of publication | 4533 |
| a | 7.981 ± 0.015 Å |
| b | 8.931 ± 0.017 Å |
| c | 11.209 ± 0.002 Å |
| α | 97.585 ± 0.003° |
| β | 90.745 ± 0.004° |
| γ | 90.665 ± 0.004° |
| Cell volume | 792 ± 2 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 | 0.1002 |
| Residual factor for significantly intense reflections | 0.081 |
| Weighted residual factors for significantly intense reflections | 0.224 |
| Weighted residual factors for all reflections included in the refinement | 0.2338 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.186 |
| 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. |
4503821.cif |
| 179573 | 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 4/50/38. |
4503821.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4503821.cif |
| 41791 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503821 via cif-deposit CGI script. |
4503821.cif |
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Users of the data should acknowledge the original authors of the
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