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Information card for entry 2021427
Preview
| Coordinates | 2021427.cif |
|---|---|
| Structure factors | 2021427.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[Bis(3-methyl-1<i>H</i>-indol-2-yl)methyl]-6-methylphenol dimethyl sulfoxide disolvate |
|---|---|
| Formula | C30 H36 N2 O3 S2 |
| Calculated formula | C30 H36 N2 O3 S2 |
| SMILES | S(=O)(C)C.S(=O)(C)C.Oc1c(C(c2[nH]c3c(c2C)cccc3)c2[nH]c3c(c2C)cccc3)cccc1C |
| 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 | 9.0917 ± 0.0003 Å |
| b | 9.0917 ± 0.0003 Å |
| c | 68.392 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5653.2 ± 0.4 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 96 |
| Hermann-Mauguin space group symbol | P 43 21 2 |
| Hall space group symbol | P 4nw 2abw |
| Residual factor for all reflections | 0.0255 |
| Residual factor for significantly intense reflections | 0.0254 |
| Weighted residual factors for significantly intense reflections | 0.0662 |
| Weighted residual factors for all reflections included in the refinement | 0.0663 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2021427.cif 2021427.hkl |
| 212673 | 2018-12-20 | cif/ hkl/ Adding structures of 2021427, 2021428 via cif-deposit CGI script. |
2021427.cif 2021427.hkl |
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Users of the data should acknowledge the original authors of the
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