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Information card for entry 7214767
Preview
| Coordinates | 7214767.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H24 N2 O3 |
|---|---|
| Calculated formula | C32 H24 N2 O3 |
| SMILES | Oc1c(O)c(O)ccc1.n1c2ccccc2cc2c1cccc2.n1c2c(cc3c1cccc3)cccc2 |
| Title of publication | The conformation of pyrogallol as a result of cocrystallization with N-heterocyclic bases |
| Authors of publication | Veidis, Mikelis V.; Orola, Liana; Mutikainen, Ilpo; Sarcevica, Inese |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 21 |
| Pages of publication | 7253 |
| a | 9.45 ± 0.002 Å |
| b | 11.83 ± 0.002 Å |
| c | 11.964 ± 0.002 Å |
| α | 114.83 ± 0.03° |
| β | 101.03 ± 0.03° |
| γ | 94.64 ± 0.03° |
| Cell volume | 1171.8 ± 0.5 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 | 0.0626 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for all reflections | 0.0741 |
| Weighted residual factors for significantly intense reflections | 0.071 |
| Weighted residual factors for all reflections included in the refinement | 0.0704 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7214767.cif |
| 180478 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/47. |
7214767.cif |
| 110966 | 2014-04-20 | cif/ Adding structures of 7214767, 7214768, 7214769, 7214770 via cif-deposit CGI script. |
7214767.cif |
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Users of the data should acknowledge the original authors of the
structural data.