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Information card for entry 7213906
Preview
| Coordinates | 7213906.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C2 H15 N6 O5 P |
|---|---|
| Calculated formula | C2 H15 N6 O5 P |
| SMILES | C(=[NH2+])(N)N.C(=[NH2+])(N)N.O.O=P([O-])(O)[O-] |
| Title of publication | Bulk growth and physical properties of diguanidinium phosphate monohydrate (G2HP) as a multi-functional crystal |
| Authors of publication | Liu, Xitao; Wang, Xinqiang; Yin, Xin; Liu, Shande; He, Wen; Zhu, Luyi; Zhang, Guanghui; Xu, Dong |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 5 |
| Pages of publication | 930 |
| a | 16.842 ± 0.0002 Å |
| b | 16.842 ± 0.0002 Å |
| c | 7.249 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2056.2 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 114 |
| Hermann-Mauguin space group symbol | P -4 21 c |
| Hall space group symbol | P -4 2n |
| Residual factor for all reflections | 0.0423 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.069 |
| Weighted residual factors for all reflections included in the refinement | 0.0752 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7213906.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7213906.cif |
| 105205 | 2014-03-11 | cif/ Adding structures of 7213906 via cif-deposit CGI script. |
7213906.cif |
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Users of the data should acknowledge the original authors of the
structural data.