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Information card for entry 7121267
Preview
| Coordinates | 7121267.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C64 H56 Cl4 O8 |
|---|---|
| Calculated formula | C64 H56 Cl4 O8 |
| SMILES | c1(c(OC)ccc(c1)C(c1cc(OC)c(cc1)OC)=C1c2ccccc2C(c2ccccc12)=C1c2c(C(=C(c3ccc(c(c3)OC)OC)c3cc(OC)c(OC)cc3)c3c1cccc3)cccc2)OC.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Tetrabenzo-Chichibabin's hydrocarbons: substituent effects and unusual thermochromic and thermomagnetic behaviours. |
| Authors of publication | Jiang, Chuanling; Bang, Yawen; Wang, Xinhao; Lu, Xuefeng; Lim, Zhenglong; Wei, Haipeng; El-Hankari, Samir; Wu, Jishan; Zeng, Zebing |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 19 |
| Pages of publication | 2389 - 2392 |
| a | 10.826 ± 0.002 Å |
| b | 11.158 ± 0.003 Å |
| c | 12.125 ± 0.003 Å |
| α | 89.92 ± 0.005° |
| β | 87.592 ± 0.004° |
| γ | 72.944 ± 0.004° |
| Cell volume | 1398.9 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0785 |
| Residual factor for significantly intense reflections | 0.0672 |
| Weighted residual factors for significantly intense reflections | 0.175 |
| Weighted residual factors for all reflections included in the refinement | 0.1831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7121267.cif |
| 228259 | 2019-11-17 | cif/ Updating files of 7121266, 7121267, 7121268, 7121269 Original log message: Adding full bibliography for 7121266--7121269.cif. |
7121267.cif |
| 206377 | 2018-02-13 | cif/ Adding structures of 7121266, 7121267, 7121268, 7121269 via cif-deposit CGI script. |
7121267.cif |
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Users of the data should acknowledge the original authors of the
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