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Information card for entry 1570231
Preview
| Coordinates | 1570231.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | P4 |
|---|---|
| Calculated formula | P4 |
| SMILES | P12P3P1P23 |
| Title of publication | A new polymorph of white phosphorus at ambient conditions |
| Authors of publication | Herbst-Irmer, Regine; Wang, Xiaobai; Haberstock, Laura; Köhne, Ingo; Oswald, Rainer; Behler, Jörg; Stalke, Dietmar |
| Journal of publication | IUCrJ |
| Year of publication | 2023 |
| Journal volume | 10 |
| Journal issue | 6 |
| Pages of publication | 766 - 771 |
| a | 18.298 ± 0.002 Å |
| b | 18.298 ± 0.002 Å |
| c | 36.408 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 12190 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 1 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.036 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0758 |
| Weighted residual factors for all reflections included in the refinement | 0.0768 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.127 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287195 (current) | 2023-11-01 | cif/ Adding structures of 1570230, 1570231 via cif-deposit CGI script. |
1570231.cif |
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Users of the data should acknowledge the original authors of the
structural data.