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Information card for entry 1548665
Preview
| Coordinates | 1548665.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H21 N3 O5 P2 |
|---|---|
| Calculated formula | C6 H21 N3 O5 P2 |
| Title of publication | P═O Moiety as an Ambidextrous Hydrogen Bond Acceptor |
| Authors of publication | Tupikina, Elena Yu.; Bodensteiner, Michael; Tolstoy, Peter M.; Denisov, Gleb S.; Shenderovich, Ilya G. |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2018 |
| a | 19.4469 ± 0.0004 Å |
| b | 9.4267 ± 0.0002 Å |
| c | 36.0286 ± 0.0008 Å |
| α | 90° |
| β | 93.5031 ± 0.0019° |
| γ | 90° |
| Cell volume | 6592.4 ± 0.2 Å3 |
| Cell temperature | 291.33 ± 0.1 K |
| Ambient diffraction temperature | 291.33 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0521 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1006 |
| Weighted residual factors for all reflections included in the refinement | 0.1063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205138 (current) | 2018-01-13 | cif/ Adding structures of 1548665 via cif-deposit CGI script. |
1548665.cif |
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