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Information card for entry 2239102
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| Coordinates | 2239102.cif |
|---|---|
| Structure factors | 2239102.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(benzylammonium) dihydrogen diphosphate |
|---|---|
| Formula | C14 H22 N2 O7 P2 |
| Calculated formula | C14 H22 N2 O7 P2 |
| SMILES | P(=O)(O)([O-])OP(=O)(O)[O-].[NH3+]Cc1ccccc1.[NH3+]Cc1ccccc1 |
| Title of publication | Bis(benzylammonium) dihydrogen diphosphate |
| Authors of publication | Saad, Ahlem Ben; Elboulali, Adel; Ratel-Ramond, Nicolas; Mohamed, Rzaigui; Toumi, Samah Akriche |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | o3 |
| a | 8.1337 ± 0.0002 Å |
| b | 28.9015 ± 0.0009 Å |
| c | 8.4727 ± 0.0002 Å |
| α | 90° |
| β | 113.449 ± 0.001° |
| γ | 90° |
| Cell volume | 1827.24 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0563 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1186 |
| Weighted residual factors for all reflections included in the refinement | 0.1273 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239102.cif 2239102.hkl |
| 181891 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/91. |
2239102.cif 2239102.hkl |
| 181310 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/91. |
2239102.cif 2239102.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239102.cif 2239102.hkl |
| 104991 | 2014-03-11 | cif/ hkl/ Adding structures of 2239102 via cif-deposit CGI script. |
2239102.cif 2239102.hkl |
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