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Information card for entry 2233567
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| Coordinates | 2233567.cif |
|---|---|
| Structure factors | 2233567.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>E</i>)-3,5-Dimethyl-1-<i>p</i>-tolyl-4-(<i>p</i>-tolyldiazenyl)- 1<i>H</i>-pyrazole |
|---|---|
| Formula | C19 H20 N4 |
| Calculated formula | C19 H20 N4 |
| SMILES | Cc1ccc(cc1)n1c(C)c(c(C)n1)/N=N/c1ccc(C)cc1 |
| Title of publication | (<i>E</i>)-3,5-Dimethyl-1-<i>p</i>-tolyl-4-(<i>p</i>-tolyldiazenyl)-1<i>H</i>-pyrazole |
| Authors of publication | Bustos, Carlos; Pérez-Cerda, Marcia; Alvarez-Thon, Luis; Barrales-Salcedo, Enrique; Garland, Maria Teresa |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o353 - o354 |
| a | 9.432 ± 0.0008 Å |
| b | 19.1552 ± 0.0017 Å |
| c | 18.4511 ± 0.0016 Å |
| α | 90° |
| β | 101.931 ± 0.001° |
| γ | 90° |
| Cell volume | 3261.6 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0709 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1102 |
| Weighted residual factors for all reflections included in the refinement | 0.1212 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.899 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2233567.cif 2233567.hkl |
| 181257 | 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 2/23/35. |
2233567.cif 2233567.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. |
2233567.cif 2233567.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233567.cif 2233567.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. | 2233567.cif 2233567.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233567.cif 2233567.hkl |
| 38368 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233567 via cif-deposit CGI script. |
2233567.cif |
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Users of the data should acknowledge the original authors of the
structural data.