Crystallography Open Database
| COD Home |
|---|
| Accessing COD Data |
|---|
| Add Your Data |
|---|
| Documentation |
|---|
CIF Information Card
Information card for 1508486
1508485 << 1508486 >> 1508487Preview
|
Coordinates |
1508486.cif |
Structure parameters
| Chemical name | 3,5-bis(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide |
| Formula | - C16 H13 F2 N3 S - |
| Calculated formula | - C16 H13 F2 N3 S - |
| Title of publication | Synthesis, Characterization and Crystal Structures of 3,5-Bis(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carboxamide and 3,5-Bis(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide |
| Authors of publication | Jasinski, Jerry P.; Golen, James A.; Samshuddin, Seranthimata; Narayana, Badiadka; Yathirajan, Hemmige S. |
| Journal of publication | Crystals |
| Year of publication | 2012 |
| Journal volume | 2 |
| Journal issue | 3 |
| Pages of publication | 1108 - 1115 |
| a | 14.339 ± 0.002 Å |
| b | 11.1478 ± 0.0017 Å |
| c | 9.541 ± 0.002 Å |
| α | 90° |
| β | 107.007 ± 0.018° |
| γ | 90° |
| Cell volume | 1458.4 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Hermann-Mauguin symmetry space group | P 1 21/c 1 |
| Hall symmetry space group | -P 2ybc |
| Residual factor for all reflections | 0.0575 |
| Residual factor for observed reflections | 0.0413 |
| Weighted residual factors for the observed reflections | 0.0959 |
| Weighted residual factors for all reflections included in the refinement | 0.1047 |
| Goodness-of-fit parameter for observed reflections | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |