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Information card for entry 2105473
Preview
| Coordinates | 2105473.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | pzn10 |
|---|---|
| Formula | C18 H15 Br N O3 P |
| Calculated formula | C18 H15 Br N O3 P |
| SMILES | c1(ccccc1)OP(=O)(Nc1cccc(c1)Br)Oc1ccccc1 |
| Title of publication | Hirshfeld surface analysis of new phosphoramidates |
| Authors of publication | Tarahhomi, Atekeh; Pourayoubi, Mehrdad; Golen, James A.; Zargaran, Poorya; Elahi, Behrouz; Rheingold, Arnold L.; Leyva Ramírez, Marco A.; Mancilla Percino, Teresa |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | 260 - 270 |
| a | 10.1842 ± 0.0002 Å |
| b | 10.2741 ± 0.0002 Å |
| c | 10.7121 ± 0.0003 Å |
| α | 108.304 ± 0.0008° |
| β | 94.3109 ± 0.001° |
| γ | 118.084 ± 0.0009° |
| Cell volume | 904.95 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.058 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.0977 |
| Weighted residual factors for all reflections included in the refinement | 0.106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2105473.cif |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105473.cif |
| 86737 | 2013-07-11 | cif/ Adding structures of 2105470, 2105471, 2105472, 2105473, 2105474, 2105475 via cif-deposit CGI script. |
2105473.cif |
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Users of the data should acknowledge the original authors of the
structural data.