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Information card for entry 2020040
Preview
| Coordinates | 2020040.cif |
|---|---|
| Structure factors | 2020040.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>S</i>)-1'-{<i>N</i>-[1-(Anthracen-9-yl)-2-(<i>tert</i>-butylamino)-2-oxoethyl]-<i>N</i>-(4-methoxyphenyl)carbamoyl}ferrocene-1-carboxylic acid dichloromethane disolvate |
|---|---|
| Formula | C41 H40 Cl4 Fe N2 O5 |
| Calculated formula | C41 H40 Cl4 Fe N2 O5 |
| SMILES | C(=O)([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82C(=O)N(c1ccc(cc1)OC)C(c1c2ccccc2cc2ccccc12)C(=O)NC(C)(C)C)O.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Two novel ferrocenyl dipeptide-like compounds generated <i>via</i> the Ugi four-component reaction |
| Authors of publication | Shao, Guang-Kui; Zhao, Mei; Wei, Zheng; Ma, Jian-Ping; Guo, Dian-Shun |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| a | 14.1963 ± 0.0008 Å |
| b | 14.8203 ± 0.0009 Å |
| c | 18.7386 ± 0.0009 Å |
| α | 90° |
| β | 102.663 ± 0.005° |
| γ | 90° |
| Cell volume | 3846.6 ± 0.4 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1111 |
| Residual factor for significantly intense reflections | 0.0638 |
| Weighted residual factors for significantly intense reflections | 0.1231 |
| Weighted residual factors for all reflections included in the refinement | 0.1588 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181870 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/00 |
2020040.cif 2020040.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2020040.cif 2020040.hkl |
| 141458 | 2015-07-09 | cif/ hkl/ Adding structures of 2020040, 2020041 via cif-deposit CGI script. |
2020040.cif 2020040.hkl |
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Users of the data should acknowledge the original authors of the
structural data.