Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1562371
Preview
Coordinates | 1562371.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Anthraquinone |
---|---|
Chemical name | 9,10-Anthracenedione |
Formula | C14 H8 O2 |
Calculated formula | C14 H8 O2 |
SMILES | C1(=O)c2ccccc2C(=O)c2ccccc12 |
Title of publication | Unexpected Formation of 1,2- and 1,4-Bismethoxyl Sc3N@Ih-C80 Derivatives via Regioselective Anion Addition: Unambiguous Structural Identification and Mechanism Study |
Authors of publication | Hu, Yajing; Yao, Yang-Rong; Liu, Xuechen; Yu, Ao; Xie, Xiao-Ming; Abella, Laura; Rodriguez-Fortea, Antonio; Poblet, Josep M.; Akasaka, Takeshi; Peng, Ping; Zhang, Qianyan; Xie, Su-Yuan; Li, Fang-Fang; Lu, Xing |
Journal of publication | Chemical Science |
Year of publication | 2021 |
a | 7.8876 ± 0.0007 Å |
b | 3.9434 ± 0.0004 Å |
c | 15.7578 ± 0.0019 Å |
α | 90° |
β | 102.624 ± 0.011° |
γ | 90° |
Cell volume | 478.28 ± 0.09 Å3 |
Cell temperature | 223 K |
Ambient diffraction temperature | 223 ± 0.02 K |
Number of distinct elements | 3 |
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 | 0.0904 |
Residual factor for significantly intense reflections | 0.0533 |
Weighted residual factors for significantly intense reflections | 0.1138 |
Weighted residual factors for all reflections included in the refinement | 0.1367 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
264977 (current) | 2021-05-06 | cif/ Adding structures of 1562368, 1562369, 1562370, 1562371, 1562372, 1562373, 1562374, 1562375, 1562376, 1562377 via cif-deposit CGI script. |
1562371.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.