Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1534133
Preview
| Coordinates | 1534133.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C102 H130 B2 K3 N6 O18 |
|---|---|
| Calculated formula | C102 H130 B2 K3 N6 O18 |
| SMILES | [K]1234567[O]8CC[N]97CC[O]1CC[O]4CC[N]5(CC[O]3CC8)CC[O]2CC[O]6CC9.c12c3c4c5c(c6c7c8c(c9c%10c(ccc9)cc9cccc%11c%12c(B8c%10c9%11)c(B47)c1c1ccccc%121)c1ccccc61)cccc5cc3ccc2.[K]1234567[O]8CC[O]4CC[N]47CC[O]6CC[O]2CC[N]5(CC[O]1CC[O]3CC4)CC8.[K]1234567[O]8CC[N]91CC[O]3CC[O]2CC[N]4(CC[O]5CC8)CC[O]7CC[O]6CC9 |
| 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 | 15.4324 ± 0.0012 Å |
| b | 29.3994 ± 0.0018 Å |
| c | 21.2075 ± 0.0013 Å |
| α | 90° |
| β | 97.632 ± 0.002° |
| γ | 90° |
| Cell volume | 9536.7 ± 1.1 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.106 |
| Residual factor for significantly intense reflections | 0.088 |
| Weighted residual factors for significantly intense reflections | 0.2196 |
| Weighted residual factors for all reflections included in the refinement | 0.2351 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.15 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1534133.cif |
| 175928 | 2016-02-05 | cif/ Updating files of 1534131, 1534132, 1534133, 1534134 Original log message: Adding full bibliography for 1534131--1534134.cif. |
1534133.cif |
| 160593 | 2015-10-07 | cif/ Adding structures of 1534131, 1534132, 1534133, 1534134 via cif-deposit CGI script. |
1534133.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.