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Information card for entry 2236514
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| Coordinates | 2236514.cif |
|---|---|
| Structure factors | 2236514.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,5,3',5'-Tetramethyl-4,4'-bi(1<i>H</i>-pyrazolyl) hemihydrate |
|---|---|
| Formula | C10 H15 N4 O0.5 |
| Calculated formula | C10 H15 N4 O0.5 |
| Title of publication | 3,5,3',5'-Tetramethyl-4,4'-bi(1<i>H</i>-pyrazolyl) hemihydrate |
| Authors of publication | Jin, Shouwen; Huang, Yanfei; Fang, Hao; Wang, Tianyi; Ding, Liangliang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2896 |
| a | 24.906 ± 0.0004 Å |
| b | 24.906 Å |
| c | 14.9684 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 9285.03 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 142 |
| Hermann-Mauguin space group symbol | I 41/a c d :2 |
| Hall space group symbol | -I 4bd 2c |
| Residual factor for all reflections | 0.0797 |
| Residual factor for significantly intense reflections | 0.0525 |
| Weighted residual factors for significantly intense reflections | 0.151 |
| Weighted residual factors for all reflections included in the refinement | 0.169 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181287 (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 2/23/65. |
2236514.cif 2236514.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2236514.cif 2236514.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236514.cif 2236514.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. | 2236514.cif 2236514.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236514.cif 2236514.hkl |
| 70090 | 2012-12-21 | cif/ Adding structures of 2236514 via cif-deposit CGI script. |
2236514.cif |
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Users of the data should acknowledge the original authors of the
structural data.