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Information card for entry 2105474
Preview
| Coordinates | 2105474.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C32 H40 N4 O3 P2 |
|---|---|
| Calculated formula | C32 H40 N4 O3 P2 |
| SMILES | C(c1ccccc1)N(C)P(=O)(N(C)Cc1ccccc1)OP(=O)(N(Cc1ccccc1)C)N(Cc1ccccc1)C |
| 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 | 19.05 ± 0.003 Å |
| b | 8.5308 ± 0.0012 Å |
| c | 18.821 ± 0.003 Å |
| α | 90° |
| β | 97.341 ± 0.006° |
| γ | 90° |
| Cell volume | 3033.6 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0334 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0848 |
| Weighted residual factors for all reflections included in the refinement | 0.085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2105474.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. |
2105474.cif |
| 86737 | 2013-07-11 | cif/ Adding structures of 2105470, 2105471, 2105472, 2105473, 2105474, 2105475 via cif-deposit CGI script. |
2105474.cif |
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Users of the data should acknowledge the original authors of the
structural data.