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Information card for entry 2230254
Preview
| Coordinates | 2230254.cif |
|---|---|
| Structure factors | 2230254.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | 2,5-Bis[4-(dimethylamino)phenyl]-3,6-dimethylpyrazine |
|---|---|
| Chemical name | 4-{5-[4-(dimethylamino)phenyl]-3,6-dimethylpyrazin-2-yl}- <i>N</i>,<i>N</i>-dimethylaniline |
| Formula | C22 H26 N4 |
| Calculated formula | C22 H26 N4 |
| SMILES | c1(nc(c(nc1C)c1ccc(cc1)N(C)C)C)c1ccc(cc1)N(C)C |
| Title of publication | 2,5-Bis[4-(dimethylamino)phenyl]-3,6-dimethylpyrazine |
| Authors of publication | Moschel, Sebastian; Schollmeyer, Dieter; Detert, Heiner |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1425 |
| a | 9.459 ± 0.001 Å |
| b | 9.6368 ± 0.0016 Å |
| c | 11.9661 ± 0.0015 Å |
| α | 73.3 ± 0.01° |
| β | 69.465 ± 0.011° |
| γ | 74.446 ± 0.01° |
| Cell volume | 961.2 ± 0.2 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0781 |
| Residual factor for significantly intense reflections | 0.0627 |
| Weighted residual factors for significantly intense reflections | 0.1858 |
| Weighted residual factors for all reflections included in the refinement | 0.2184 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2230254.cif 2230254.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2230254.cif 2230254.hkl |
| 181224 | 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 2/23/02. |
2230254.cif 2230254.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. |
2230254.cif 2230254.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230254.cif 2230254.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. | 2230254.cif 2230254.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230254.cif 2230254.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230254.cif 2230254.hkl |
| 22225 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230254 via cif-deposit CGI script. |
2230254.cif |
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Users of the data should acknowledge the original authors of the
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