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Information card for entry 7216590
Preview
| Coordinates | 7216590.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-{3-[3-(3-hydroxy-3,3-diphenyl-prop-1-ynyl)-phenylazo]-phenyl} -1,1-diphenyl-prop-2-yn-1-ol pyridine solvate |
|---|---|
| Formula | C52 H40 N4 O2 |
| Calculated formula | C52 H40 N4 O2 |
| SMILES | C(#Cc1cc(ccc1)/N=N/c1cc(ccc1)C#CC(O)(c1ccccc1)c1ccccc1)C(O)(c1ccccc1)c1ccccc1.n1ccccc1.c1ccccn1 |
| Title of publication | Chromogenic guest-responsive host compounds which allow rapid guest screening |
| Authors of publication | Scott, Janet L.; Downie, Andrew P.; Asami, Masaya; Tanaka, Koichi |
| Journal of publication | CrystEngComm |
| Year of publication | 2002 |
| Journal volume | 4 |
| Journal issue | 96 |
| Pages of publication | 580 |
| a | 9.1559 ± 0.0002 Å |
| b | 10.5862 ± 0.0003 Å |
| c | 11.6018 ± 0.0004 Å |
| α | 89.27 ± 0.001° |
| β | 84.726 ± 0.002° |
| γ | 65.225 ± 0.002° |
| Cell volume | 1016.28 ± 0.05 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.1417 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.0941 |
| Weighted residual factors for all reflections included in the refinement | 0.1176 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.888 |
| 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. |
7216590.cif |
| 180496 | 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 7/21/65. |
7216590.cif |
| 116863 | 2014-06-14 | cif/ Adding structures of 7216589, 7216590, 7216591, 7216592 via cif-deposit CGI script. |
7216590.cif |
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Users of the data should acknowledge the original authors of the
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