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Information card for entry 4506458
Preview
| Coordinates | 4506458.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2:1 complex of pyrogallol and nicotinamide |
|---|---|
| Formula | C18 H18 N2 O7 |
| Calculated formula | C18 H18 N2 O7 |
| SMILES | c1(c(c(ccc1)O)O)O.c1(c(c(ccc1)O)O)O.c1(cnccc1)C(=O)N |
| 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 | 11.286 ± 0.0013 Å |
| b | 19.551 ± 0.002 Å |
| c | 7.8342 ± 0.0009 Å |
| α | 90° |
| β | 108.082 ± 0.002° |
| γ | 90° |
| Cell volume | 1643.3 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0604 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.101 |
| Weighted residual factors for all reflections included in the refinement | 0.1073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| 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. |
4506458.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. |
4506458.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506458.cif |
| 66182 | 2012-09-09 | cif/ Adding structures of 4506458 via cif-deposit CGI script. |
4506458.cif |
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Users of the data should acknowledge the original authors of the
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