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Information card for entry 1534134
Preview
| Coordinates | 1534134.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C88 H82 B2 N4 O4 |
|---|---|
| Calculated formula | C88 H82 B2 N4 O4 |
| SMILES | O(c1ccc2c3c4c5c(c6c3cccc6)c3c6c7c8c(cc6c(OCCCC)cc3)c(OCCCC)ccc8c3c(c6c(c8ccccc38)c3ccc(OCCCC)c8cc1c2c(c38)[B]46[n]1ccc(cc1)C)[B]57[n]1ccc(cc1)C)CCCC.n1ccc(cc1)C.n1ccc(cc1)C |
| Title of publication | Boron-doped nanographene: Lewis acidity, redox properties, and battery electrode performance |
| Authors of publication | Osumi, Shinichiro; Saito, Shohei; Dou, Chuandong; Matsuo, Kyohei; Kume, Keita; Yoshikawa, Hirofumi; Awaga, Kunio; Yamaguchi, Shigehiro |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 1 |
| Pages of publication | 219 |
| a | 17.0469 ± 0.0003 Å |
| b | 17.6986 ± 0.0003 Å |
| c | 23.1757 ± 0.0004 Å |
| α | 90° |
| β | 99.4921 ± 0.0009° |
| γ | 90° |
| Cell volume | 6896.5 ± 0.2 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0777 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.142 |
| Weighted residual factors for all reflections included in the refinement | 0.1574 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301778 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/53 Each referenced PubChem compound corresponds to the full crystal structure. |
1534134.cif |
| 175928 | 2016-02-05 | cif/ Updating files of 1534131, 1534132, 1534133, 1534134 Original log message: Adding full bibliography for 1534131--1534134.cif. |
1534134.cif |
| 160593 | 2015-10-07 | cif/ Adding structures of 1534131, 1534132, 1534133, 1534134 via cif-deposit CGI script. |
1534134.cif |
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