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Information card for entry 2108673
Preview
| Coordinates | 2108673.cif |
|---|---|
| Structure factors | 2108673.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C6 H12 N4 O6 P2 |
|---|---|
| Calculated formula | C6 H12 N4 O6 P2 |
| SMILES | c1[nH]cc[nH+]1.O=P([O-])(O)P(=O)([O-])O.c1[nH]cc[nH+]1 |
| Title of publication | Crystal structures and phase transitions of imidazolium hypodiphosphates |
| Authors of publication | Budzikur, Daria; Szklarz, Przemysław; Kinzhybalo, Vasyl; Ślepokura, Katarzyna A. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 5 |
| a | 8.966 ± 0.002 Å |
| b | 8.966 ± 0.002 Å |
| c | 15.462 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1243 ± 0.5 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 96 |
| Hermann-Mauguin space group symbol | P 43 21 2 |
| Hall space group symbol | P 4nw 2abw |
| Residual factor for all reflections | 0.0326 |
| Residual factor for significantly intense reflections | 0.0284 |
| Weighted residual factors for significantly intense reflections | 0.0631 |
| Weighted residual factors for all reflections included in the refinement | 0.0646 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| 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. |
2108673.cif 2108673.hkl |
| 256763 | 2020-09-25 | cif/ hkl/ Adding structures of 2108670, 2108671, 2108672, 2108673 via cif-deposit CGI script. |
2108673.cif 2108673.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.