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Information card for entry 7228480
Preview
| Coordinates | 7228480.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C49 H52 Br4 N2 O11 |
|---|---|
| Calculated formula | C49 H52 Br4 N2 O11 |
| SMILES | Brc1c(O)c2cc(c1O)C(CC)c1cc(c(O)c(Br)c1O)C(CC)c1cc(c(O)c(Br)c1O)C(CC)c1cc(c(O)c(Br)c1O)C2CC.O=n1ccccc1.O=n1ccccc1.O=C(C)C |
| Title of publication | Endo-/Exo- and Halogen Bonded Complexes of Conformationally Rigid Cethyl-2-bromoresorcinarene and aromatic N-oxides |
| Authors of publication | Puttreddy, Rakesh; Beyeh, Ngong Kodiah; Ras, Robin H.A.; Trant, John; Rissanen, Kari |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| a | 13.7077 ± 0.0004 Å |
| b | 13.9155 ± 0.0004 Å |
| c | 13.9398 ± 0.0004 Å |
| α | 90.621 ± 0.002° |
| β | 116.716 ± 0.003° |
| γ | 96.052 ± 0.002° |
| Cell volume | 2356.83 ± 0.13 Å3 |
| Cell temperature | 120.01 ± 0.1 K |
| Ambient diffraction temperature | 120.01 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0327 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.0733 |
| Weighted residual factors for all reflections included in the refinement | 0.076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7228480.cif |
| 197869 | 2017-06-16 | cif/ Adding structures of 7228476, 7228477, 7228478, 7228479, 7228480, 7228481, 7228482, 7228483, 7228484, 7228485, 7228486, 7228487 via cif-deposit CGI script. |
7228480.cif |
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Users of the data should acknowledge the original authors of the
structural data.