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Information card for entry 4003631
Preview
| Coordinates | 4003631.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H50 Br2 O8 |
|---|---|
| Calculated formula | C40 H50 Br2 O8 |
| SMILES | Brc1c(OC)c(OCCCC)c2c3c(OCCCC)c(OC)c(Br)c4cc(OC)c(OCCCC)c(c34)c3c(OCCCC)c(OC)cc1c23 |
| Title of publication | Large Aromatic Hydrocarbon Radical Cation with Global Aromaticity and State-Associated Magnetic Activity |
| Authors of publication | Guo, Jing; Zhou, Cong; Xie, Sheng; Luo, Shenglian; Gopalakrishna, Tullimilli Y.; Sun, Zhe; Jouha, Jabrane; Wu, Jishan; Zeng, Zebing |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2020 |
| Journal volume | 32 |
| Journal issue | 14 |
| Pages of publication | 5927 - 5936 |
| a | 18.775 ± 0.003 Å |
| b | 12.5243 ± 0.0019 Å |
| c | 16.115 ± 0.003 Å |
| α | 90° |
| β | 92.208 ± 0.006° |
| γ | 90° |
| Cell volume | 3786.5 ± 1.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 172.97 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1542 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.1428 |
| Weighted residual factors for all reflections included in the refinement | 0.1918 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.953 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4003631.cif |
| 257103 | 2020-10-04 | cif/ Updating files of 4003630, 4003631, 4003632, 4003633, 4003634 Original log message: Adding full bibliography for 4003630--4003634.cif. |
4003631.cif |
| 254769 | 2020-08-04 | cif/ Updating files of 4003630, 4003631, 4003632, 4003633, 4003634 Original log message: Adding full bibliography for 4003630--4003634.cif. |
4003631.cif |
| 254349 | 2020-07-17 | cif/ Adding structures of 4003631 via cif-deposit CGI script. |
4003631.cif |
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Users of the data should acknowledge the original authors of the
structural data.