Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1552459
Preview
| Coordinates | 1552459.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H18 N5 P |
|---|---|
| Calculated formula | C15 H18 N5 P |
| SMILES | P(n1nc(cc1C)C)(n1nc(cc1C)C)c1ncccc1 |
| Title of publication | Controlled scrambling reactions to polyphosphanes via bond metathesis reactions |
| Authors of publication | Schoemaker, Robin; Schwedtmann, Kai; Franconetti, Antonio; Frontera, Antonio; Hennersdorf, Felix; Weigand, Jan J. |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 8.408 ± 0.0003 Å |
| b | 8.7414 ± 0.0002 Å |
| c | 24.3551 ± 0.0007 Å |
| α | 89.776 ± 0.002° |
| β | 85.729 ± 0.003° |
| γ | 61.439 ± 0.003° |
| Cell volume | 1566.82 ± 0.09 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 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 | 0.0332 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0854 |
| Weighted residual factors for all reflections included in the refinement | 0.0859 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1552459.cif |
| 219502 | 2019-10-25 | cif/ Adding structures of 1552459, 1552460, 1552461, 1552462, 1552463, 1552464, 1552465, 1552466, 1552467, 1552468, 1552469, 1552470, 1552471, 1552472, 1552473, 1552474, 1552475, 1552476 via cif-deposit CGI script. |
1552459.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.