Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1562373
Preview
Coordinates | 1562373.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 | 7.8758 ± 0.0008 Å |
b | 3.9534 ± 0.0005 Å |
c | 15.7573 ± 0.0016 Å |
α | 90° |
β | 102.653 ± 0.01° |
γ | 90° |
Cell volume | 478.71 ± 0.09 Å3 |
Cell temperature | 253 K |
Ambient diffraction temperature | 253 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 | 0.0956 |
Residual factor for significantly intense reflections | 0.0551 |
Weighted residual factors for significantly intense reflections | 0.123 |
Weighted residual factors for all reflections included in the refinement | 0.1554 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1562373.html
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.