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Information card for entry 2241500
Preview
| Coordinates | 2241500.cif |
|---|---|
| Structure factors | 2241500.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4,8-Di-<i>tert</i>-butyl-6,6-dichloro-13-ethyl-2,10-dimethyl-13,14-dihydro-12<i>H</i>-dibenzo[<i>d</i>,<i>i</i>][1,3,7,2]dioxazasilecine toluene 0.25-solvate |
|---|---|
| Formula | C55.5 H78 Cl4 N2 O4 Si2 |
| Calculated formula | C55.5 H78 Cl4 N2 O4 Si2 |
| Title of publication | Crystal structure of 4,8-di-<i>tert</i>-butyl-6,6-dichloro-13-ethyl-2,10-dimethyl-13,14-dihydro-12<i>H</i>-dibenzo[<i>d</i>,<i>i</i>][1,3,7,2]dioxazasilecine toluene 0.25-solvate |
| Authors of publication | Kuchuk, Ekaterina A.; Zaitsev, Kirill V.; Karlov, Sergey S.; Egorov, Mikhail P.; Churakov, Andrei V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o1065 - o1066 |
| a | 13.9017 ± 0.0009 Å |
| b | 13.9542 ± 0.0009 Å |
| c | 16.9827 ± 0.0011 Å |
| α | 69.649 ± 0.001° |
| β | 65.978 ± 0.001° |
| γ | 83.585 ± 0.001° |
| Cell volume | 2819.6 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0589 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1005 |
| Weighted residual factors for all reflections included in the refinement | 0.1091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241500.cif 2241500.hkl |
| 181916 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241500.cif 2241500.hkl |
| 174753 | 2016-01-22 | cif/ hkl/ Adding structures of 2241500 via cif-deposit CGI script. |
2241500.cif 2241500.hkl |
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