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Information card for entry 4506460
Preview
| Coordinates | 4506460.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2:3 complex of pyrogallol and quinoline |
|---|---|
| Formula | C39 H33 N3 O6 |
| Calculated formula | C39 H33 N3 O6 |
| SMILES | c1(c(c(ccc1)O)O)O.c1(c(cccc1O)O)O.c1ccc2c(cccc2)n1.c1cccc2c1nccc2.c1ccc2c(cccc2)n1 |
| Title of publication | Crystal Structures of Pyrogallol, Its Hydrate, and Stable MultipleZ′ Cocrystals with N-Heterocycles Containing Metastable Conformers of Pyrogallol |
| Authors of publication | Thakuria, Ranjit; Cherukuvada, Suryanarayan; Nangia, Ashwini |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 8 |
| Pages of publication | 3944 |
| a | 7.5553 ± 0.0008 Å |
| b | 11.6292 ± 0.0013 Å |
| c | 18.763 ± 0.002 Å |
| α | 88.645 ± 0.009° |
| β | 80.688 ± 0.009° |
| γ | 76.572 ± 0.01° |
| Cell volume | 1582.2 ± 0.3 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 | 0.0906 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.0754 |
| Weighted residual factors for all reflections included in the refinement | 0.0839 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.826 |
| 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. |
4506460.cif |
| 179600 | 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 4/50/64. |
4506460.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506460.cif |
| 66184 | 2012-09-09 | cif/ Adding structures of 4506460 via cif-deposit CGI script. |
4506460.cif |
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Users of the data should acknowledge the original authors of the
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