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Information card for entry 1565979
Preview
| Coordinates | 1565979.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Octa(t-butyl)-tetraepoxyoctabenzo[20]cyclacene 5(C2H4Cl2) 2(CH2Cl2) |
|---|---|
| Formula | C148 H128 Cl14 O4 |
| Calculated formula | C148 H128 Cl14 O4 |
| SMILES | [C@@H]12c3c4[C@@H](O1)c1c5c6c7c(c8c(cc9cc%10[C@H]%11O[C@H](c%12c%13c%14c(c%15c(cc%16cc%17[C@@H]%18c%19c%20c%21c(c%22c(cc%23cc%24[C@H]%25c%26c%27c%28c%29c(c%30c(cc(c3)c(c4)c%30)c%28cc(c%27)C(C)(C)C)cc(cc%29c%26[C@@H](c%24cc%23c%22)O%25)C(C)(C)C)c3c%21c(cc(c3)C(C)(C)C)c%19[C@H](c%17cc%16c%15)O%18)cc(c%20)C(C)(C)C)c3c%14c(cc(c3)C(C)(C)C)c%11%12)cc(c%13)C(C)(C)C)c%10cc9c8)c6cc(c5)C(C)(C)C)cc(cc7c21)C(C)(C)C.C(CCl)Cl.C(Cl)Cl.C(Cl)CCl.ClCCCl.C(CCl)Cl.C(Cl)Cl.C(CCl)Cl |
| Title of publication | Synthesis, aromatization and cavitates of an oxanorbornene-fused dibenzo[de,qr]tetracene nanobox |
| Authors of publication | Chen, Han; Xia, Zeming; Miao, Qian |
| Journal of publication | Chemical Science |
| Year of publication | 2022 |
| Journal volume | 13 |
| Journal issue | 8 |
| Pages of publication | 2280 - 2285 |
| a | 14.1531 ± 0.0019 Å |
| b | 17.009 ± 0.003 Å |
| c | 17.275 ± 0.003 Å |
| α | 93.079 ± 0.007° |
| β | 100.115 ± 0.006° |
| γ | 110.482 ± 0.006° |
| Cell volume | 3805.1 ± 1.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2505 |
| Residual factor for significantly intense reflections | 0.1526 |
| Weighted residual factors for significantly intense reflections | 0.3946 |
| Weighted residual factors for all reflections included in the refinement | 0.4518 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.365 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273352 (current) | 2022-03-05 | cif/ Updating files of 1565978, 1565979 Original log message: Adding full bibliography for 1565978--1565979.cif. |
1565979.cif |
| 272027 | 2022-01-14 | cif/ Adding structures of 1565978, 1565979 via cif-deposit CGI script. |
1565979.cif |
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Users of the data should acknowledge the original authors of the
structural data.