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Information card for entry 2017626
Preview
| Coordinates | 2017626.cif |
|---|---|
| Structure factors | 2017626.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-(3,5-dimethyl-1<i>H</i>-pyrazol-4-ylmethyl)-3,5-dimethyl-1<i>H</i>- pyrazol-2-ium dihydrogen phosphate |
|---|---|
| Formula | C11 H19 N4 O4 P |
| Calculated formula | C11 H19 N4 O4 P |
| SMILES | P(=O)([O-])(O)O.[nH]1nc(c(Cc2c([nH][nH+]c2C)C)c1C)C |
| Title of publication | 4-(3,5-Dimethyl-1<i>H</i>-pyrazol-4-ylmethyl)-3,5-dimethyl-1<i>H</i>-pyrazol-2-ium dihydrogen phosphate: a combined X-ray and DFT study |
| Authors of publication | Hazra, Dipak K.; Chatterjee, Rajarshi; Ali, Mahammad; Mukherjee, Monika |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | o190 - o193 |
| a | 7.649 ± 0.004 Å |
| b | 10.504 ± 0.002 Å |
| c | 10.538 ± 0.002 Å |
| α | 117.624 ± 0.003° |
| β | 104.576 ± 0.004° |
| γ | 94.663 ± 0.004° |
| Cell volume | 706.4 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 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 | 0.083 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1206 |
| Weighted residual factors for all reflections included in the refinement | 0.1357 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2017626.cif 2017626.hkl |
| 180845 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/76. |
2017626.cif 2017626.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017626.cif 2017626.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017626.cif 2017626.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. | 2017626.cif 2017626.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017626.cif 2017626.hkl |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2017626.cif 2017626.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2017626.cif 2017626.hkl |
| 1146 | 2010-05-03 | cif/2/ Adding CIFs from the recent Acta Cryst. B, C and J. Appl. Cryst. deposition. |
2017626.cif |
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