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Information card for entry 7027454
Preview
| Coordinates | 7027454.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H25 N2 O2 P S |
|---|---|
| Calculated formula | C31 H25 N2 O2 P S |
| SMILES | S=P(c1cc2ccc(OC(=O)C)c(N=Nc3ccc(cc3)C)c2cc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Azo-containing tertiary phosphines: synthesis, reactivity and structural characterisation |
| Authors of publication | Alder, Mark J.; Cross, Wendy I.; Flower, Kevin R.; Pritchard, Robin G. |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 1999 |
| Journal issue | 15 |
| Pages of publication | 2563 |
| a | 8.865 ± 0.002 Å |
| b | 12.054 ± 0.003 Å |
| c | 13.935 ± 0.003 Å |
| α | 107.558 ± 0.017° |
| β | 94.483 ± 0.018° |
| γ | 108.463 ± 0.016° |
| Cell volume | 1321.6 ± 0.6 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0648 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.0964 |
| Weighted residual factors for all reflections included in the refinement | 0.1077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7027454.cif |
| 179980 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/74. |
7027454.cif |
| 95387 | 2014-01-28 | cif/ Adding structures of 7027452, 7027453, 7027454 via cif-deposit CGI script. |
7027454.cif |
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Users of the data should acknowledge the original authors of the
structural data.