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Information card for entry 2018458
Preview
| Coordinates | 2018458.cif |
|---|---|
| Structure factors | 2018458.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 3,5-Diphenyl-1,2,4-triazin-6(1<i>H</i>)-one |
|---|---|
| Formula | C15 H11 N3 O |
| Calculated formula | C15 H11 N3 O |
| SMILES | [nH]1nc(nc(c1=O)c1ccccc1)c1ccccc1 |
| Title of publication | 3,5-Diphenyl-1,2,4-triazin-6(1<i>H</i>)-one: synthesis, and X-ray and DFT-calculated structures |
| Authors of publication | Ejsmont, Krzysztof; Kudelko, Agnieszka; Zieliński, Wojciech |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o149 - o151 |
| a | 22.975 ± 0.005 Å |
| b | 5.5835 ± 0.001 Å |
| c | 21.55 ± 0.005 Å |
| α | 90° |
| β | 116.06 ± 0.03° |
| γ | 90° |
| Cell volume | 2483.4 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1878 |
| Residual factor for significantly intense reflections | 0.0472 |
| Weighted residual factors for significantly intense reflections | 0.0433 |
| Weighted residual factors for all reflections included in the refinement | 0.0498 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.962 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018458.cif 2018458.hkl |
| 201957 | 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. |
2018458.cif 2018458.hkl |
| 180853 | 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 2/01/84. |
2018458.cif 2018458.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. |
2018458.cif 2018458.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018458.cif 2018458.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. | 2018458.cif 2018458.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018458.cif 2018458.hkl |
| 55577 | 2012-05-05 | cif/ Adding structures of 2018458 via cif-deposit CGI script. |
2018458.cif |
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Users of the data should acknowledge the original authors of the
structural data.