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Information card for entry 2240452
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| Coordinates | 2240452.cif |
|---|---|
| Structure factors | 2240452.hkl |
| Original paper (by DOI) | HTML |
| Common name | 4-Chloro-2-({3-[(3-chloro-6-hydroxy-2,4-dimethylphenyl)methyl]imidazolidin-1-yl}methyl)-3,5-dimethylphenol |
|---|---|
| Chemical name | 4,4'-Dichloro-3,3',5,5'-tetramethyl-2,2'-[imidazolidine-1,3-diylbis(methylene)]diphenol |
| Formula | C21 H26 Cl2 N2 O2 |
| Calculated formula | C21 H26 Cl2 N2 O2 |
| SMILES | Clc1c(cc(O)c(CN2CN(CC2)Cc2c(O)cc(c(Cl)c2C)C)c1C)C |
| Title of publication | Crystal structure of the di-Mannich base 4,4'-dichloro-3,3',5,5'-tetramethyl-2,2'-[imidazolidine-1,3-diylbis(methylene)]diphenol |
| Authors of publication | Rivera, Augusto; Nerio, Luz Stella; Bolte, Michael |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | 312 - 314 |
| a | 20.1594 ± 0.0011 Å |
| b | 17.8088 ± 0.0012 Å |
| c | 5.612 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2014.8 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0407 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0793 |
| Weighted residual factors for all reflections included in the refinement | 0.0819 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240452.cif 2240452.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240452.cif 2240452.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240452.cif 2240452.hkl |
| 132448 | 2015-02-26 | cif/ hkl/ Adding structures of 2240452 via cif-deposit CGI script. |
2240452.cif 2240452.hkl |
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