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Information card for entry 1565978
Preview
| Coordinates | 1565978.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | tetraepoxyoctabenzo[20]cyclacene-C60 |
|---|---|
| Formula | C214 H136 Cl4 O4 |
| Calculated formula | C214 H136 Cl4 O4 |
| SMILES | c12c3[C@@H]4O[C@H]1c1cc5cc6c7cc(C(C)(C)C)cc8c9c(c%10c(c78)c(c6cc5cc41)cc(c%10)C(C)(C)C)[C@@H]1O[C@H]9c4c1cc1c(c4)cc4c5cc(C(C)(C)C)cc6c7c([C@H]8c9c([C@@H]7O8)cc7c(c9)cc8c(c7)c7c9c(c%10c(c%11cc(cc8c9%11)C(C)(C)C)[C@@H]8O[C@H]%10c9c8cc8c(c9)cc9c(c8)c8cc(C(C)(C)C)cc3c8c3c9cc(cc23)C(C)(C)C)cc(c7)C(C)(C)C)c2c(c56)c(c4c1)cc(c2)C(C)(C)C.c12c3c4c5c6C7c8c9c%10c%11c%12c%13c%14c%15c%11c%11c%16c%10C7c7c%16c%10c(c3c57)c3c5c%10c%11c%15c7c5c5c(c13)c1c2c2c4c3c6c8c4c6c3c2c2c1c1c3c2c6c(c4c9%12)c%13c3c%14c7c51.c1(ccccc1)C.ClCCCl.c1(ccccc1)C.ClCCCl |
| 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 | 16.922 ± 0.0015 Å |
| b | 17.1293 ± 0.0018 Å |
| c | 27.104 ± 0.003 Å |
| α | 90° |
| β | 100.952 ± 0.004° |
| γ | 90° |
| Cell volume | 7713.3 ± 1.4 Å3 |
| Cell temperature | 162 ± 2 K |
| Ambient diffraction temperature | 162 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.262 |
| Residual factor for significantly intense reflections | 0.1808 |
| Weighted residual factors for significantly intense reflections | 0.4293 |
| Weighted residual factors for all reflections included in the refinement | 0.4849 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| 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. |
1565978.cif |
| 272027 | 2022-01-14 | cif/ Adding structures of 1565978, 1565979 via cif-deposit CGI script. |
1565978.cif |
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Users of the data should acknowledge the original authors of the
structural data.