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Information card for entry 2235411
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| Coordinates | 2235411.cif |
|---|---|
| Structure factors | 2235411.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,4',6,6'-Tetra-<i>tert</i>-butyl-2,2'-[1,3-diazinane-1,3- diylbis(methylene)]diphenol 0.25-hydrate |
|---|---|
| Formula | C136 H218 N8 O9 |
| Calculated formula | C34 H54.5 N2 O2.25 |
| SMILES | Oc1c(CN2CCCN(C2)Cc2cc(cc(c2O)C(C)(C)C)C(C)(C)C)cc(cc1C(C)(C)C)C(C)(C)C.O |
| Title of publication | 4,4',6,6'-Tetra-<i>tert</i>-butyl-2,2'-[1,3-diazinane-1,3-diylbis(methylene)]diphenol 0.25-hydrate |
| Authors of publication | Zhang, Manman; Li, Li; Yuan, Fugen; Qian, Hui |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2123 |
| a | 8.7292 ± 0.0008 Å |
| b | 37.428 ± 0.003 Å |
| c | 10.1806 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3326.2 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0525 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1246 |
| Weighted residual factors for all reflections included in the refinement | 0.1302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181276 (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 2/23/54. |
2235411.cif 2235411.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. |
2235411.cif 2235411.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235411.cif 2235411.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. | 2235411.cif 2235411.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235411.cif 2235411.hkl |
| 63877 | 2012-08-10 | cif/ Adding structures of 2235411 via cif-deposit CGI script. |
2235411.cif |
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Users of the data should acknowledge the original authors of the
structural data.