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Information card for entry 2236933
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| Coordinates | 2236933.cif |
|---|---|
| Structure factors | 2236933.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 5-[(3,5-Dichloroanilino)methyl]-<i>N</i>-(3,5-dichlorophenyl)-6-methyl-2-phenylpyrimidin-4-amine |
|---|---|
| Formula | C24 H18 Cl4 N4 |
| Calculated formula | C24 H18 Cl4 N4 |
| SMILES | n1c(c2ccccc2)nc(Nc2cc(Cl)cc(Cl)c2)c(CNc2cc(Cl)cc(Cl)c2)c1C |
| Title of publication | 5-[(3,5-Dichloroanilino)methyl]-<i>N</i>-(3,5-dichlorophenyl)-6-methyl-2-phenylpyrimidin-4-amine |
| Authors of publication | Cieplik, Jerzy; Pluta, Janusz; Bryndal, Iwona; Lis, Tadeusz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3412 |
| a | 8.267 ± 0.003 Å |
| b | 11.271 ± 0.004 Å |
| c | 12.788 ± 0.004 Å |
| α | 76.53 ± 0.05° |
| β | 78.95 ± 0.05° |
| γ | 81.42 ± 0.05° |
| Cell volume | 1130.4 ± 0.7 Å3 |
| Cell temperature | 85 ± 2 K |
| Ambient diffraction temperature | 85 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0807 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.0934 |
| Weighted residual factors for all reflections included in the refinement | 0.0996 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2236933.cif 2236933.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. |
2236933.cif 2236933.hkl |
| 181291 | 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 2/23/69. |
2236933.cif 2236933.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. |
2236933.cif 2236933.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2236933.cif 2236933.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236933.cif 2236933.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. | 2236933.cif 2236933.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. |
2236933.cif 2236933.hkl |
| 71196 | 2013-01-18 | cif/ Adding structures of 2236933 via cif-deposit CGI script. |
2236933.cif |
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Users of the data should acknowledge the original authors of the
structural data.