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Information card for entry 7241761
Preview
| Coordinates | 7241761.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H26 Cd N8 O2 |
|---|---|
| Calculated formula | C36 H26 Cd N8 O2 |
| SMILES | [Cd]1234([n]5ccccc5C(c5ccccn5)=[N]1N=C(c1ccccc1)O2)[n]1ccccc1C(c1ccccn1)=[N]3N=C(c1ccccc1)O4 |
| Title of publication | Evaluating the role of a urea-like motif in enhancing the thermal and mechanical strength of supramolecular gels |
| Authors of publication | Tómasson, Daníel Arnar; Ghosh, Dipankar; Kurup, M. R. Prathapachandra; Mulvee, Matthew T.; Damodaran, Krishna K. |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 3 |
| Pages of publication | 617 - 628 |
| a | 15.3928 ± 0.001 Å |
| b | 10.6783 ± 0.0007 Å |
| c | 19.4846 ± 0.0012 Å |
| α | 90° |
| β | 96.349 ± 0.002° |
| γ | 90° |
| Cell volume | 3183 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295.15 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0299 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.0674 |
| Weighted residual factors for all reflections included in the refinement | 0.0688 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7241761.cif |
| 261634 | 2021-02-05 | cif/ Updating files of 7241758, 7241759, 7241760, 7241761, 7241762, 7241763 Original log message: Adding full bibliography for 7241758--7241763.cif. |
7241761.cif |
| 259739 | 2020-12-10 | cif/ Adding structures of 7241758, 7241759, 7241760, 7241761, 7241762, 7241763 via cif-deposit CGI script. |
7241761.cif |
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Users of the data should acknowledge the original authors of the
structural data.