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Information card for entry 7055338
Preview
| Coordinates | 7055338.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C52 H80 N6 S2 |
|---|---|
| Calculated formula | C52 H80 N6 S2 |
| Title of publication | Synthesis and structural chemistry of bicyclic hexaaza-dithia macrocycles containing pendant donor groups |
| Authors of publication | Gressenbuch, Mathias; Lehmann, Ulrike; Kersting, Berthold |
| Journal of publication | New J. Chem. |
| Year of publication | 2016 |
| Journal volume | 40 |
| Journal issue | 7 |
| Pages of publication | 5731 |
| a | 27.2998 ± 0.0016 Å |
| b | 10.028 ± 0.0006 Å |
| c | 20.6463 ± 0.0011 Å |
| α | 90° |
| β | 111.911 ± 0.004° |
| γ | 90° |
| Cell volume | 5243.9 ± 0.5 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0716 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1393 |
| Weighted residual factors for all reflections included in the refinement | 0.1489 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7055338.cif |
| 185600 | 2016-08-07 | cif/ Updating files of 7055338, 7055339, 7055340, 7055341, 7055342, 7055343 Original log message: Adding full bibliography for 7055338--7055343.cif. |
7055338.cif |
| 175060 | 2016-01-26 | cif/ Adding structures of 7055338, 7055339, 7055340, 7055341, 7055342, 7055343 via cif-deposit CGI script. |
7055338.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.