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Information card for entry 4124908
Preview
| Coordinates | 4124908.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H46 B2 Cl2 Fe N8 O8 |
|---|---|
| Calculated formula | C32 H46 B2 Cl2 Fe N8 O8 |
| SMILES | [Fe]12345[N]6O[B]7(O[N]3=C3C(=[N]2O[B](O[N]1=C1C=6CCCC1)(O[N]5=C1C(=[N]4O7)CCCC1)c1ccc([NH3+])cc1)CCCC3)c1ccc([NH3+])cc1.[Cl-].[Cl-].CO.CO |
| Title of publication | Ligand Aspect Ratio as a Decisive Factor for the Self-Assembly of Coordination Cages. |
| Authors of publication | Jansze, Suzanne M.; Cecot, Giacomo; Wise, Matthew D.; Zhurov, Konstantin O.; Ronson, Tanya K.; Castilla, Ana M.; Finelli, Alba; Pattison, Philip; Solari, Euro; Scopelliti, Rosario; Zelinskii, Genrikh E.; Vologzhanina, Anna V.; Voloshin, Yan Z.; Nitschke, Jonathan R.; Severin, Kay |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 6 |
| Pages of publication | 2046 - 2054 |
| a | 9.51433 ± 0.00007 Å |
| b | 30.7713 ± 0.0003 Å |
| c | 14.62555 ± 0.00016 Å |
| α | 90° |
| β | 91.4555 ± 0.0007° |
| γ | 90° |
| Cell volume | 4280.52 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0547 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for significantly intense reflections | 0.1484 |
| Weighted residual factors for all reflections included in the refinement | 0.149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.715 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 177401 (current) | 2016-03-04 | cif/ Updating files of 4124901, 4124902, 4124903, 4124904, 4124905, 4124906, 4124907, 4124908, 4124909 Original log message: Adding full bibliography for 4124901--4124909.cif. |
4124908.cif |
| 176300 | 2016-02-10 | cif/ Adding structures of 4124908 via cif-deposit CGI script. |
4124908.cif |
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Users of the data should acknowledge the original authors of the
structural data.