Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2108317
Preview
| Coordinates | 2108317.cif |
|---|---|
| Structure factors | 2108317.hkl |
| Original IUCr paper | HTML |
| Formula | C14 H9 F3 I N O |
|---|---|
| Calculated formula | C14 H9 F3 I N O |
| Title of publication | Role of halogen-involved intermolecular interactions and existence of isostructurality in the crystal packing of —CF~3~ and halogen (Cl or Br or I) substituted benzamides |
| Authors of publication | Mondal, Pradip Kumar; Shukla, Rahul; Biswas, Subha; Chopra, Deepak |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 6 |
| a | 11.0022 ± 0.001 Å |
| b | 4.7359 ± 0.0004 Å |
| c | 26.562 ± 0.003 Å |
| α | 90° |
| β | 97.636 ± 0.003° |
| γ | 90° |
| Cell volume | 1371.7 ± 0.2 Å3 |
| Cell temperature | 104 ± 2 K |
| Ambient diffraction temperature | 104 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.051 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0885 |
| Weighted residual factors for all reflections included in the refinement | 0.0936 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212032 (current) | 2018-11-17 | cif/ hkl/ Adding structures of 2108301, 2108302, 2108303, 2108304, 2108305, 2108306, 2108307, 2108308, 2108309, 2108310, 2108311, 2108312, 2108313, 2108314, 2108315, 2108316, 2108317, 2108318, 2108319, 2108320, 2108321, 2108322, 2108323 via cif-deposit CGI script. |
2108317.cif 2108317.hkl |
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.