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Information card for entry 7230106
Preview
| Coordinates | 7230106.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | tetrakis(4-thyminylmethylphenyl)methane |
|---|---|
| Chemical name | 1,1',1'',1'''-[4,4',4'',4'''-Methanetetrayltetrakis(benzene-4,1-diyl)tetrakis(methylene)]tetrakis[5-methylpyrimidine-2,4(1H,3H)-dione] |
| Formula | C49 H44 N8 O8 |
| Calculated formula | C49 H44 N8 O8 |
| SMILES | O=C1N(Cc2ccc(C(c3ccc(cc3)CN3C(=O)NC(=O)C(=C3)C)(c3ccc(cc3)CN3C(=O)NC(=O)C(=C3)C)c3ccc(cc3)CN3C(=O)NC(=O)C(=C3)C)cc2)C=C(C(=O)N1)C |
| Title of publication | 2-D and 3-D porous structures from tetrakis(4-thyminylmethylphenyl)methane |
| Authors of publication | Qi, L.; Gundersen, L.-L.; Görbitz, C. H. |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 9 |
| Pages of publication | 1179 |
| a | 14.9614 ± 0.0017 Å |
| b | 15.2536 ± 0.0016 Å |
| c | 30.99 ± 0.004 Å |
| α | 90° |
| β | 96.288 ± 0.003° |
| γ | 90° |
| Cell volume | 7029.8 ± 1.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1274 |
| Residual factor for significantly intense reflections | 0.0796 |
| Weighted residual factors for significantly intense reflections | 0.1997 |
| Weighted residual factors for all reflections included in the refinement | 0.2275 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7230106.cif |
| 229074 | 2019-11-17 | cif/ Updating files of 7230106, 7230107 Original log message: Adding full bibliography for 7230106--7230107.cif. |
7230106.cif |
| 206351 | 2018-02-10 | cif/ Adding structures of 7230106, 7230107 via cif-deposit CGI script. |
7230106.cif |
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