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Information card for entry 7219670
Preview
| Coordinates | 7219670.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,4-Bis[di(pyrid-2-yl)hydroxymethyl]benzene |
|---|---|
| Formula | C32 H30 N4 O4 |
| Calculated formula | C32 H30 N4 O4 |
| SMILES | c1c(nccc1)C(O)(c1ccccn1)c1ccc(C(c2ccccn2)(c2ccccn2)O)cc1.C1OCCOC1 |
| Title of publication | Crystalline inclusion properties of new pyridine and thiophene modified wheel-and-axle diol hosts |
| Authors of publication | Katzsch, Felix; Weber, Edwin |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 13 |
| Pages of publication | 2737 |
| a | 8.0741 ± 0.0002 Å |
| b | 8.8856 ± 0.0002 Å |
| c | 10.7962 ± 0.0003 Å |
| α | 94.179 ± 0.001° |
| β | 107.25 ± 0.001° |
| γ | 108.943 ± 0.001° |
| Cell volume | 687.28 ± 0.03 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 | 0.0373 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0854 |
| Weighted residual factors for all reflections included in the refinement | 0.088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 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. |
7219670.cif |
| 180527 | 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 7/21/96. |
7219670.cif |
| 134908 | 2015-04-06 | cif/ Updating files of 7219669, 7219670, 7219671, 7219672, 7219673, 7219674, 7219675, 7219676 Original log message: Adding full bibliography for 7219669--7219676.cif. |
7219670.cif |
| 132525 | 2015-02-27 | cif/ Adding structures of 7219669, 7219670, 7219671, 7219672, 7219673, 7219674, 7219675, 7219676 via cif-deposit CGI script. |
7219670.cif |
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Users of the data should acknowledge the original authors of the
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