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Information card for entry 7216589
Preview
| Coordinates | 7216589.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3-{2-[2-(3-hydroxy-3,3-diphenyl-prop-1-ynyl)-phenylazo]-phenyl}-1,1- diphenyl-prop-2-yn-1-ol N,N,N',N'-tetramethyethylenediamine toluene solvate |
|---|---|
| Formula | C62 H62 N4 O2 |
| Calculated formula | C62 H62 N4 O2 |
| 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 | 9.4585 ± 0.0002 Å |
| b | 10.2286 ± 0.0002 Å |
| c | 15.4751 ± 0.0004 Å |
| α | 71.744 ± 0.001° |
| β | 87.438 ± 0.001° |
| γ | 66.696 ± 0.001° |
| Cell volume | 1300.42 ± 0.05 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.174 |
| Residual factor for significantly intense reflections | 0.0793 |
| Weighted residual factors for significantly intense reflections | 0.2403 |
| Weighted residual factors for all reflections included in the refinement | 0.2911 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.951 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288216 (current) | 2023-12-11 | cif/ Changed data name '_exptl_crystal_' to '_exptl_crystal_colour' in entries 7216589, 8105635. |
7216589.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. |
7216589.cif |
| 116863 | 2014-06-14 | cif/ Adding structures of 7216589, 7216590, 7216591, 7216592 via cif-deposit CGI script. |
7216589.cif |
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Users of the data should acknowledge the original authors of the
structural data.