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Information card for entry 7054728
Preview
| Coordinates | 7054728.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H15 N4 O5 P |
|---|---|
| Calculated formula | C10 H15 N4 O5 P |
| SMILES | P(=O)(NNC(=O)OC)(NNC(=O)OC)c1ccccc1 |
| Title of publication | Synthesis and structural study of some new phosphorus(v) hydrazide compounds: spectroscopic evidence and a theoretical approach |
| Authors of publication | Gholivand, Khodayar; Molaei, Foroogh |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 5 |
| Pages of publication | 3747 |
| a | 12.2908 ± 0.0007 Å |
| b | 7.0588 ± 0.0004 Å |
| c | 17.6586 ± 0.001 Å |
| α | 90° |
| β | 109.425 ± 0.001° |
| γ | 90° |
| Cell volume | 1444.82 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0394 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0826 |
| Weighted residual factors for all reflections included in the refinement | 0.0849 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7054728.cif |
| 180101 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/47. |
7054728.cif |
| 138797 | 2015-06-07 | cif/ Updating files of 7054726, 7054727, 7054728 Original log message: Adding full bibliography for 7054726--7054728.cif. |
7054728.cif |
| 133757 | 2015-03-10 | cif/ Adding structures of 7054726, 7054727, 7054728 via cif-deposit CGI script. |
7054728.cif |
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Users of the data should acknowledge the original authors of the
structural data.