Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8105999
Preview
Coordinates | 8105999.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H14 Cl F N2 O |
---|---|
Calculated formula | C17 H14 Cl F N2 O |
Title of publication | Crystal structure of 1-(5-(4-chlorophenyl)-3-(2-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl)ethan-1-one, C17H14N2OFCl |
Authors of publication | Liu, E.; Li, Zhuang-Yu; Jian, Fang-Fang; Liang, Tongling |
Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
Year of publication | 2019 |
Journal volume | 234 |
Journal issue | 6 |
Pages of publication | 1259 - 1260 |
a | 8.2387 ± 0.0019 Å |
b | 9.764 ± 0.002 Å |
c | 10.644 ± 0.003 Å |
α | 72.023 ± 0.004° |
β | 72.77 ± 0.004° |
γ | 78.581 ± 0.004° |
Cell volume | 772.5 ± 0.3 Å3 |
Cell temperature | 294 ± 2 K |
Ambient diffraction temperature | 294.15 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0803 |
Residual factor for significantly intense reflections | 0.0444 |
Weighted residual factors for significantly intense reflections | 0.0929 |
Weighted residual factors for all reflections included in the refinement | 0.1099 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0527 |
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/8105999.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.