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Information card for entry 4106952
Preview
| Coordinates | 4106952.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C120 H96 N12 |
|---|---|
| Calculated formula | C120 H96 N12 |
| SMILES | c1c2C=N[C@H](c3ccccc3)[C@H](N=Cc3cc4cc(c3)C=N[C@@H]([C@H](N=Cc3cc5C=N[C@@H]([C@H](N=Cc(c2)cc1C=N[C@@H]([C@H](N=Cc1cc(cc(c1)C=N[C@@H]([C@H](N=C4)c1ccccc1)c1ccccc1)C=N[C@@H]([C@H](N=Cc(c3)c5)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | Supramolecular Engineering of Intrinsic and Extrinsic Porosity in Covalent Organic Cages |
| Authors of publication | Michael J. Bojdys; Michael E. Briggs; James T. A. Jones; Dave J. Adams; Samantha Y. Chong; Marc Schmidtmann; Andrew I. Cooper |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 16566 - 16571 |
| a | 29.494 ± 0.005 Å |
| b | 29.494 ± 0.005 Å |
| c | 11.036 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 8314 ± 3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 146 |
| Hermann-Mauguin space group symbol | R 3 :H |
| Hall space group symbol | R 3 |
| Residual factor for all reflections | 0.0867 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.0807 |
| Weighted residual factors for all reflections included in the refinement | 0.0947 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| Diffraction radiation wavelength | 0.6889 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4106952.cif |
| 178815 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/69. |
4106952.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106952.cif |
| 54482 | 2012-04-27 | cif/ Adding structures of 4106952 via cif-deposit CGI script. |
4106952.cif |
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Users of the data should acknowledge the original authors of the
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