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Information card for entry 2236391
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| Coordinates | 2236391.cif |
|---|---|
| Structure factors | 2236391.hkl |
| Original IUCr paper | HTML |
| Chemical name | Adipic acid‒2,4-diamino-6-(4-methoxyphenyl)-1,3,5-triazine (1/2) |
|---|---|
| Formula | C26 H32 N10 O6 |
| Calculated formula | C26 H32 N10 O6 |
| SMILES | OC(=O)CCCCC(=O)O.COc1ccc(cc1)c1nc(N)nc(n1)N.COc1ccc(cc1)c1nc(N)nc(n1)N |
| Title of publication | Adipic acid‒2,4-diamino-6-(4-methoxyphenyl)-1,3,5-triazine (1/2) |
| Authors of publication | Thanigaimani, Kaliyaperumal; Razak, Ibrahim Abdul; Arshad, Suhana; Jagatheesan, Rathinavel; Santhanaraj, Kulandaisamy Joseph |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2938 - o2939 |
| a | 15.9952 ± 0.0009 Å |
| b | 7.3104 ± 0.0005 Å |
| c | 12.0351 ± 0.0007 Å |
| α | 90° |
| β | 96.912 ± 0.001° |
| γ | 90° |
| Cell volume | 1397.05 ± 0.15 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.0475 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.1175 |
| Weighted residual factors for all reflections included in the refinement | 0.1255 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181285 (current) | 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 2/23/63. |
2236391.cif 2236391.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. |
2236391.cif 2236391.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236391.cif 2236391.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. | 2236391.cif 2236391.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. |
2236391.cif 2236391.hkl |
| 69961 | 2012-12-21 | cif/ Adding structures of 2236391 via cif-deposit CGI script. |
2236391.cif |
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Users of the data should acknowledge the original authors of the
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