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Information card for entry 4506462
Preview
| Coordinates | 4506462.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H40 N6 O8 |
|---|---|
| Calculated formula | C42 H40 N6 O8 |
| SMILES | c1(c(c(ccc1)O)O)O.c1(c(c(ccc1)O)O)O.c1cc(ccn1)c1ccncc1.c1cc(ccn1)c1ccncc1.c1cc(ccn1)c1ccncc1.O.O |
| 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 | 9.3257 ± 0.001 Å |
| b | 9.5756 ± 0.001 Å |
| c | 24.02 ± 0.003 Å |
| α | 91.162 ± 0.002° |
| β | 95.45 ± 0.002° |
| γ | 116.545 ± 0.002° |
| Cell volume | 1905.4 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.101 |
| Residual factor for significantly intense reflections | 0.0642 |
| Weighted residual factors for significantly intense reflections | 0.1588 |
| Weighted residual factors for all reflections included in the refinement | 0.1821 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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. |
4506462.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. |
4506462.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506462.cif |
| 66186 | 2012-09-09 | cif/ Adding structures of 4506462 via cif-deposit CGI script. |
4506462.cif |
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Users of the data should acknowledge the original authors of the
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