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Information card for entry 2108310
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| Coordinates | 2108310.cif |
|---|---|
| Structure factors | 2108310.hkl |
| Original IUCr paper | HTML |
| Formula | C14 H9 Br F3 N O |
|---|---|
| Calculated formula | C14 H9 Br F3 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 | 4.7992 ± 0.0003 Å |
| b | 10.0208 ± 0.0007 Å |
| c | 27.428 ± 0.002 Å |
| α | 90° |
| β | 91.755 ± 0.002° |
| γ | 90° |
| Cell volume | 1318.44 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0311 |
| Residual factor for significantly intense reflections | 0.0251 |
| Weighted residual factors for significantly intense reflections | 0.0594 |
| Weighted residual factors for all reflections included in the refinement | 0.0623 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| 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. |
2108310.cif 2108310.hkl |
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Users of the data should acknowledge the original authors of the
structural data.