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Information card for entry 4031822
Preview
| Coordinates | 4031822.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 11 in manuscript |
|---|---|
| Formula | C40 H46 Cl4 N4 Si2 |
| Calculated formula | C40 H46 Cl4 N4 Si2 |
| Title of publication | Halogenated Symmetrical Tetraazapentacenes: Synthesis, Structures, and Properties. |
| Authors of publication | Engelhart, Jens U.; Paulus, Fabian; Schaffroth, Manuel; Vasilenko, Vladislav; Tverskoy, Olena; Rominger, Frank; Bunz, Uwe H. F. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 3 |
| Pages of publication | 1198 - 1205 |
| a | 8.6568 ± 0.001 Å |
| b | 14.0971 ± 0.0017 Å |
| c | 17.111 ± 0.002 Å |
| α | 77.906 ± 0.003° |
| β | 85.32 ± 0.003° |
| γ | 87.277 ± 0.004° |
| Cell volume | 2034 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0934 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1145 |
| Weighted residual factors for all reflections included in the refinement | 0.1302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4031822.cif |
| 177422 | 2016-03-04 | cif/ Updating files of 4031817, 4031818, 4031819, 4031820, 4031821, 4031822 Original log message: Adding full bibliography for 4031817--4031822.cif. |
4031822.cif |
| 175106 | 2016-01-27 | cif/ Adding structures of 4031817, 4031818, 4031819, 4031820, 4031821, 4031822 via cif-deposit CGI script. |
4031822.cif |
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Users of the data should acknowledge the original authors of the
structural data.