Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7216507
Preview
Coordinates | 7216507.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 1-acetyl-3-phenyl-5-(9-anthryl)-2-pyrazoline.chloroform solvate |
---|---|
Formula | C26 H21 Cl3 N2 O |
Calculated formula | C26 H21 Cl3 N2 O |
SMILES | O=C(N1N=C(CC1c1c2ccccc2cc2ccccc12)c1ccccc1)C.ClC(Cl)Cl |
Title of publication | Investigation of molecular arrangements and solid-state fluorescence properties of solvates and cocrystals of 1-acetyl-3-phenyl-5-(9-anthryl)-2-pyrazoline |
Authors of publication | Feng, Qi; Wang, Mingliang; Xu, Chunxiang; Khan, Arshad; Wu, Xiaojuan; Lu, Jiao; Wei, Xiang |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 26 |
Pages of publication | 5820 |
a | 13.383 ± 0.003 Å |
b | 9.766 ± 0.002 Å |
c | 18.67 ± 0.004 Å |
α | 90° |
β | 100.97 ± 0.03° |
γ | 90° |
Cell volume | 2395.5 ± 0.9 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
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 | 0.182 |
Residual factor for significantly intense reflections | 0.0741 |
Weighted residual factors for significantly intense reflections | 0.133 |
Weighted residual factors for all reflections included in the refinement | 0.1697 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
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/7216507.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.