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Information card for entry 2021428
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| Coordinates | 2021428.cif |
|---|---|
| Structure factors | 2021428.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[Bis(3-methyl-1<i>H</i>-indol-2-yl)methyl]-4,6-dichlorophenol dimethyl sulfoxide disolvate |
|---|---|
| Formula | C29 H32 Cl2 N2 O3 S2 |
| Calculated formula | C29 H32 Cl2 N2 O3 S2 |
| SMILES | Clc1c(O)c(cc(Cl)c1)C(c1[nH]c2c(c1C)cccc2)c1[nH]c2c(c1C)cccc2.S(=O)(C)C.S(=O)(C)C |
| Title of publication | Synthesis and crystal structures of some bis(3-methyl-1<i>H</i>-indol-2-yl)(salicyl)methanes |
| Authors of publication | Cole, Wyatt; Hemmingson, Stephanie L.; Eisenberg, Audrey C.; Ulman, Catherine A.; Tanski, Joseph M.; Getzler, Yutan D. Y. L. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 1 |
| Pages of publication | 65 - 69 |
| a | 8.9836 ± 0.0009 Å |
| b | 10.9082 ± 0.0011 Å |
| c | 15.782 ± 0.0016 Å |
| α | 72.406 ± 0.002° |
| β | 83.232 ± 0.002° |
| γ | 83.086 ± 0.002° |
| Cell volume | 1458.1 ± 0.3 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0995 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1016 |
| Weighted residual factors for all reflections included in the refinement | 0.12 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213459 (current) | 2019-02-03 | cif/ Updating files of 2021427, 2021428 Original log message: Adding full bibliography for 2021427--2021428.cif. |
2021428.cif 2021428.hkl |
| 212673 | 2018-12-20 | cif/ hkl/ Adding structures of 2021427, 2021428 via cif-deposit CGI script. |
2021428.cif 2021428.hkl |
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Users of the data should acknowledge the original authors of the
structural data.