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Information card for entry 2237319
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| Coordinates | 2237319.cif |
|---|---|
| Structure factors | 2237319.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(4-methoxybenzylammonium) dihydrogen diphosphate |
|---|---|
| Formula | C16 H26 N2 O9 P2 |
| Calculated formula | C16 H26 N2 O9 P2 |
| SMILES | P(=O)(O)([O-])OP(=O)(O)[O-].O(c1ccc(C[NH3+])cc1)C.O(c1ccc(C[NH3+])cc1)C |
| Title of publication | Bis(4-methoxybenzylammonium) dihydrogen diphosphate |
| Authors of publication | Elboulali, Adel; Akriche, Samah; Al-Deyab, Salem S.; Rzaigui, Mohamed |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o213 - o214 |
| a | 9.184 ± 0.003 Å |
| b | 6.737 ± 0.004 Å |
| c | 17.066 ± 0.002 Å |
| α | 97.61 ± 0.02° |
| β | 91.39 ± 0.04° |
| γ | 85.72 ± 0.03° |
| Cell volume | 1043.6 ± 0.7 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1322 |
| Residual factor for significantly intense reflections | 0.0547 |
| Weighted residual factors for significantly intense reflections | 0.12 |
| Weighted residual factors for all reflections included in the refinement | 0.1425 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.975 |
| Diffraction radiation wavelength | 0.56087 Å |
| Diffraction radiation type | AgKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181295 (current) | 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 2/23/73. |
2237319.cif 2237319.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. |
2237319.cif 2237319.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2237319.cif 2237319.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237319.cif 2237319.hkl |
| 75330 | 2013-03-09 | cif/ Adding structures of 2237319 via cif-deposit CGI script. |
2237319.cif |
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Users of the data should acknowledge the original authors of the
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