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Information card for entry 2020660
Preview
| Coordinates | 2020660.cif |
|---|---|
| Structure factors | 2020660.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(<i>tert</i>-butylammonium) 2,6-dichlorophenolate 2,4-dichlorophenolate 2,4-dichlorophenol tetrahydrofuran disolvate |
|---|---|
| Formula | C34 H50 Cl6 N2 O5 |
| Calculated formula | C34 H50 Cl6 N2 O5 |
| Title of publication | The hydrogen-bonded complex bis(<i>tert</i>-butylammonium) 2,6-dichlorophenolate 2,4-dichlorophenol‒2,4-dichlorophenolate tetrahydrofuran disolvate containing a chiral <i>R</i>~5~^3^(10) hydrogen-bonded ring as a supramolecular synthon |
| Authors of publication | Cai, Xiao-Qing; Tian, Bei; Zhang, Jian-Nan; Jin, Zhi-Min |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 10 |
| Pages of publication | 720 - 723 |
| a | 14.8441 ± 0.0012 Å |
| b | 13.2872 ± 0.0011 Å |
| c | 21.0311 ± 0.0015 Å |
| α | 90° |
| β | 105.191 ± 0.003° |
| γ | 90° |
| Cell volume | 4003.2 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0735 |
| Residual factor for significantly intense reflections | 0.0601 |
| Weighted residual factors for significantly intense reflections | 0.1577 |
| Weighted residual factors for all reflections included in the refinement | 0.1611 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.934 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187986 (current) | 2016-11-06 | cif/ hkl/ Adding structures of 2020660 via cif-deposit CGI script. |
2020660.cif 2020660.hkl |
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Users of the data should acknowledge the original authors of the
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