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Information card for entry 4502088
Preview
| Coordinates | 4502088.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | azonia-18-crown-6 salicylate dihydrate |
|---|---|
| Chemical name | 1,4,7,10,13-pentaoxa-16-azoniacyclooctadecane 2-hydroxybenzoate dihydrate |
| Formula | C19 H35 N O10 |
| Calculated formula | C19 H35 N O10 |
| SMILES | O=C([O-])c1ccccc1O.O1CC[NH2+]CCOCCOCCOCCOCC1.O.O |
| Title of publication | Structural Study of Salicylic Acid Salts of a Series of Azacycles and Azacrown Ethers† |
| Authors of publication | Fonari, Marina S.; Ganin, Eduard V.; Basok, Stepan S.; Lyssenko, Konstantin A.; Zaworotko, Michael J.; Kravtsov, Victor Ch. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 12 |
| Pages of publication | 5210 |
| a | 27.132 ± 0.002 Å |
| b | 10.2359 ± 0.0008 Å |
| c | 7.9185 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2199.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0464 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0623 |
| Weighted residual factors for all reflections included in the refinement | 0.0644 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.953 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179551 (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 4/50/20. |
4502088.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502088.cif |
| 36238 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502084, 4502085, 4502086, 4502087, 4502088, 4502089 via cif-deposit CGI script. |
4502088.cif |
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Users of the data should acknowledge the original authors of the
structural data.