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Information card for entry 4131987
Preview
| Coordinates | 4131987.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H21 Cl3 N3 O6 S2 |
|---|---|
| Calculated formula | C21 H21 Cl3 N3 O6 S2 |
| Title of publication | Porosity Prediction through Hydrogen Bonding in Covalent Organic Frameworks. |
| Authors of publication | Karak, Suvendu; Kumar, Sushil; Pachfule, Pradip; Banerjee, Rahul |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 15 |
| Pages of publication | 5138 - 5145 |
| a | 10.1766 ± 0.0006 Å |
| b | 10.7552 ± 0.0007 Å |
| c | 12.5205 ± 0.0008 Å |
| α | 95.045 ± 0.005° |
| β | 109.245 ± 0.005° |
| γ | 102.571 ± 0.005° |
| Cell volume | 1243.69 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0491 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Weighted residual factors for all reflections included in the refinement | 0.1023 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4131987.cif |
| 242034 | 2019-11-25 | cif/ Adding structures of 4131985, 4131986, 4131987, 4131988, 4131989, 4131990, 4131991, 4131992 via cif-deposit CGI script. |
4131987.cif |
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Users of the data should acknowledge the original authors of the
structural data.