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Information card for entry 2239551
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| Coordinates | 2239551.cif |
|---|---|
| Structure factors | 2239551.hkl |
| Original IUCr paper | HTML |
| Common name | Diaminebis(phenolate) |
|---|---|
| Chemical name | 2,4-Di-<i>tert</i>-butyl-6-({[2-(dimethylamino)ethyl](2-hydroxybenzyl)amino}methyl)phenol |
| Formula | C26 H40 N2 O2 |
| Calculated formula | C26 H40 N2 O2 |
| SMILES | CN(CCN(Cc1ccccc1O)Cc1cc(cc(c1O)C(C)(C)C)C(C)(C)C)C |
| Title of publication | 2,4-Di-<i>tert</i>-butyl-6-({[2-(dimethylamino)ethyl](2-hydroxybenzyl)amino}methyl)phenol |
| Authors of publication | Spaleniak, Grzegorz P.; Bisz, Elwira; Białek, Marzena; Zarychta, Bartosz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o678 |
| a | 12.3002 ± 0.0007 Å |
| b | 13.3758 ± 0.0007 Å |
| c | 15.5662 ± 0.0009 Å |
| α | 90° |
| β | 96.377 ± 0.005° |
| γ | 90° |
| Cell volume | 2545.2 ± 0.2 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.107 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.0892 |
| Weighted residual factors for all reflections included in the refinement | 0.0989 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.778 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181895 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239551.cif 2239551.hkl |
| 181314 | 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 2/23/95. |
2239551.cif 2239551.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. |
2239551.cif 2239551.hkl |
| 113928 | 2014-05-18 | cif/ hkl/ Adding structures of 2239551 via cif-deposit CGI script. |
2239551.cif 2239551.hkl |
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Users of the data should acknowledge the original authors of the
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