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Information card for entry 2228241
Preview
| Coordinates | 2228241.cif |
|---|---|
| Structure factors | 2228241.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3,4,7-Trimethyl-2-(4-methylphenyl)-2<i>H</i>-pyrazolo[3,4-<i>d</i>]pyridazin- 5-ium thiocyanate |
|---|---|
| Formula | C16 H17 N5 S |
| Calculated formula | C16 H17 N5 S |
| SMILES | [S-]C#N.[nH+]1nc(C)c2nn(c(c2c1C)C)c1ccc(cc1)C |
| Title of publication | 3,4,7-Trimethyl-2-(4-methylphenyl)-2<i>H</i>-pyrazolo[3,4-<i>d</i>]pyridazin-5-ium thiocyanate |
| Authors of publication | Abdel-Aziz, Hatem A.; Bari, Ahmed; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3344 |
| a | 18.2445 ± 0.0005 Å |
| b | 7.3341 ± 0.0002 Å |
| c | 24.2396 ± 0.0008 Å |
| α | 90° |
| β | 106.121 ± 0.003° |
| γ | 90° |
| Cell volume | 3115.89 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0448 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0886 |
| Weighted residual factors for all reflections included in the refinement | 0.0955 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228241.cif 2228241.hkl |
| 181203 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/82. |
2228241.cif 2228241.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228241.cif 2228241.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228241.cif 2228241.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. | 2228241.cif 2228241.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228241.cif 2228241.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228241.cif 2228241.hkl |
| 5766 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228232, 2228233, 2228234, 2228235, 2228236, 2228237, 2228238, 2228239, 2228240, 2228241 via cif-deposit CGI script. |
2228241.cif |
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Users of the data should acknowledge the original authors of the
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